(2R)-2-(diaminomethylideneamino)-N-[2-[4-[3-[2,3-dichloro-4-(thiophen-2-ylmethoxy)phenyl]-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpentanamide

C29H37Cl2N7O3S — CID 59087194

IUPAC(2R)-2-(diaminomethylideneamino)-N-[2-[4-[3-[2,3-dichloro-4-(thiophen-2-ylmethoxy)phenyl]-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpentanamide
SMILESCC(C)C[C@@H](N=C(N)N)C(=O)NCC(=O)N1CCC(c2cc(-c3ccc(OCc4cccs4)c(Cl)c3Cl)nn2C)CC1
InChIInChI=1S/C29H37Cl2N7O3S/c1-17(2)13-22(35-29(32)33)28(40)34-15-25(39)38-10-8-18(9-11-38)23-14-21(36-37(23)3)20-6-7-24(27(31)26(20)30)41-16-19-5-4-12-42-19/h4-7,12,14,17-18,22H,8-11,13,15-16H2,1-3H3,(H,34,40)(H4,32,33,35)/t22-/m1/s1
InChIKeyGOKKVTPQOOUPGT-JOCHJYFZSA-N
MW634.63 g/mol
LogP4.54
Rot. Bonds11

About (2R)-2-(diaminomethylideneamino)-N-[2-[4-[3-[2,3-dichloro-4-(thiophen-2-ylmethoxy)phenyl]-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpentanamide

(2R)-2-(diaminomethylideneamino)-N-[2-[4-[3-[2,3-dichloro-4-(thiophen-2-ylmethoxy)phenyl]-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpentanamide (PubChem CID 59087194) has the molecular formula C29H37Cl2N7O3S and a molecular weight of 634.63 g/mol. Its IUPAC name is (2R)-2-(diaminomethylideneamino)-N-[2-[4-[3-[2,3-dichloro-4-(thiophen-2-ylmethoxy)phenyl]-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-(diaminomethylideneamino)-N-[2-[4-[3-[2,3-dichloro-4-(thiophen-2-ylmethoxy)phenyl]-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpentanamide
PubChem CID59087194
Molecular FormulaC29H37Cl2N7O3S
Molecular Weight634.63 g/mol
Exact Mass633.21
IUPAC Name(2R)-2-(diaminomethylideneamino)-N-[2-[4-[3-[2,3-dichloro-4-(thiophen-2-ylmethoxy)phenyl]-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpentanamide
SMILESCC(C)C[C@@H](N=C(N)N)C(=O)NCC(=O)N1CCC(c2cc(-c3ccc(OCc4cccs4)c(Cl)c3Cl)nn2C)CC1
InChIInChI=1S/C29H37Cl2N7O3S/c1-17(2)13-22(35-29(32)33)28(40)34-15-25(39)38-10-8-18(9-11-38)23-14-21(36-37(23)3)20-6-7-24(27(31)26(20)30)41-16-19-5-4-12-42-19/h4-7,12,14,17-18,22H,8-11,13,15-16H2,1-3H3,(H,34,40)(H4,32,33,35)/t22-/m1/s1
InChIKeyGOKKVTPQOOUPGT-JOCHJYFZSA-N
XLogP4.54
TPSA140.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.63
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-[[2-[4-[3-(2,3-dichloro-4-hydroxyphenyl)-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 136629540
(2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide
CID 59087198
(2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperazin-1-yl]-2-oxoethyl]acetamide
CID 59087159
(2R)-N-[2-[4-[3-[2-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)propanamide
CID 158985276
(2S)-4-amino-2-methylbutanoic acid;N-[(3S)-3-(diaminomethylideneamino)-4-(diethylamino)-4-oxobutyl]-4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carboxamide;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-N-[(3S)-4-(diethylamino)-3-methyl-4-oxobutyl]piperidine-1-carboxamide;(2S)-4-[[4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl]amino]-2-methylbutanoic acid;4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]piperidine-1-carbonyl chloride
CID 161343052
1-[4-[3-[4-[(5-acetylfuran-2-yl)methoxy]-2,3-dichlorobenzoyl]-1-methylpyrazol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone
CID 146186180
2-(4-chlorophenoxy)-N-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]acetamide
CID 108554335
2-(4-methylphenoxy)-1-[4-(thiophen-2-ylmethyl)piperidin-1-yl]ethanone
CID 110289470
(2R)-N-[2-[4-[3-[2-chloro-4-[(2,6-dichloro-4-pyridinyl)methoxy]phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-cyclohexyl-2-(diaminomethylideneamino)acetamide
CID 59087225
3-[4-[5-[1-(2-acetamidoacetyl)piperidin-4-yl]-1H-pyrazol-3-yl]-2,3-dichlorophenoxy]benzoic acid;methanimine;N-methylmethanamine;2-methylpropane
CID 142256602
N-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]-2-(2,4-dichlorophenoxy)acetamide
CID 71808607
N-[2-[4-[3-[2-chloro-4-(cyclopentylmethoxy)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-(diaminomethylideneamino)acetamide
CID 142256631

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(diaminomethylideneamino)-N-[2-[4-[3-[2,3-dichloro-4-(thiophen-2-ylmethoxy)phenyl]-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpentanamide?
The IUPAC name of (2R)-2-(diaminomethylideneamino)-N-[2-[4-[3-[2,3-dichloro-4-(thiophen-2-ylmethoxy)phenyl]-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpentanamide (CID 59087194) is (2R)-2-(diaminomethylideneamino)-N-[2-[4-[3-[2,3-dichloro-4-(thiophen-2-ylmethoxy)phenyl]-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpentanamide.
What is the SMILES notation for (2R)-2-(diaminomethylideneamino)-N-[2-[4-[3-[2,3-dichloro-4-(thiophen-2-ylmethoxy)phenyl]-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpentanamide?
The canonical SMILES for (2R)-2-(diaminomethylideneamino)-N-[2-[4-[3-[2,3-dichloro-4-(thiophen-2-ylmethoxy)phenyl]-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpentanamide is CC(C)C[C@@H](N=C(N)N)C(=O)NCC(=O)N1CCC(c2cc(-c3ccc(OCc4cccs4)c(Cl)c3Cl)nn2C)CC1.
What is the InChIKey of (2R)-2-(diaminomethylideneamino)-N-[2-[4-[3-[2,3-dichloro-4-(thiophen-2-ylmethoxy)phenyl]-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpentanamide?
The InChIKey is GOKKVTPQOOUPGT-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H37Cl2N7O3S/c1-17(2)13-22(35-29(32)33)28(40)34-15-25(39)38-10-8-18(9-11-38)23-14-21(36-37(23)3)20-6-7-24(27(31)26(20)30)41-16-19-5-4-12-42-19/h4-7,12,14,17-18,22H,8-11,13,15-16H2,1-3H3,(H,34,40)(H4,32,33,35)/t22-/m1/s1.
What are the key properties of (2R)-2-(diaminomethylideneamino)-N-[2-[4-[3-[2,3-dichloro-4-(thiophen-2-ylmethoxy)phenyl]-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpentanamide?
(2R)-2-(diaminomethylideneamino)-N-[2-[4-[3-[2,3-dichloro-4-(thiophen-2-ylmethoxy)phenyl]-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpentanamide has a molecular weight of 634.63 g/mol, XLogP of 4.54, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(diaminomethylideneamino)-N-[2-[4-[3-[2,3-dichloro-4-(thiophen-2-ylmethoxy)phenyl]-1-methylpyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-4-methylpentanamide is sourced from PubChem (CID 59087194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).