N-[(5R)-5-(4-acetylpiperazine-1-carbonyl)-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]acetamide

C21H29N7O3S — CID 143109767

IUPACN-[(5R)-5-(4-acetylpiperazine-1-carbonyl)-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)NC1=NC(CCc2ccc(N=C(N)N)cc2)[C@H](C(=O)N2CCN(C(C)=O)CC2)S1
InChIInChI=1S/C21H29N7O3S/c1-13(29)24-21-26-17(8-5-15-3-6-16(7-4-15)25-20(22)23)18(32-21)19(31)28-11-9-27(10-12-28)14(2)30/h3-4,6-7,17-18H,5,8-12H2,1-2H3,(H4,22,23,25)(H,24,26,29)/t17?,18-/m1/s1
InChIKeyNGDPASKKOMWLEY-QRWMCTBCSA-N
MW459.58 g/mol
LogP0.19
Rot. Bonds5

About N-[(5R)-5-(4-acetylpiperazine-1-carbonyl)-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]acetamide

N-[(5R)-5-(4-acetylpiperazine-1-carbonyl)-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]acetamide (PubChem CID 143109767) has the molecular formula C21H29N7O3S and a molecular weight of 459.58 g/mol. Its IUPAC name is N-[(5R)-5-(4-acetylpiperazine-1-carbonyl)-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(5R)-5-(4-acetylpiperazine-1-carbonyl)-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]acetamide
PubChem CID143109767
Molecular FormulaC21H29N7O3S
Molecular Weight459.58 g/mol
Exact Mass459.21
IUPAC NameN-[(5R)-5-(4-acetylpiperazine-1-carbonyl)-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)NC1=NC(CCc2ccc(N=C(N)N)cc2)[C@H](C(=O)N2CCN(C(C)=O)CC2)S1
InChIInChI=1S/C21H29N7O3S/c1-13(29)24-21-26-17(8-5-15-3-6-16(7-4-15)25-20(22)23)18(32-21)19(31)28-11-9-27(10-12-28)14(2)30/h3-4,6-7,17-18H,5,8-12H2,1-2H3,(H4,22,23,25)(H,24,26,29)/t17?,18-/m1/s1
InChIKeyNGDPASKKOMWLEY-QRWMCTBCSA-N
XLogP0.19
TPSA146.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-(4-sulfanylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]acetamide
CID 89231747
2-[4-[(3S)-3-(methylamino)-4-oxopentyl]phenyl]guanidine
CID 131975215
N-[4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-5-[(2R)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]acetamide
CID 89231767
N-[(Z)-3-[4-[2-[(2E)-2-(aminomethylidene)-3-propylaziridin-1-yl]ethyl]phenyl]imino-3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]prop-1-enyl]acetamide
CID 155006517
N-[4-[[4-(diaminomethylideneamino)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 71525102
2-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine;nitric acid
CID 67269414
2-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]guanidine
CID 59777044
(2R)-1-[2-acetamido-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-1,3-thiazole-5-carbonyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 58720277
2-[4-[4-oxo-4-(1,3-thiazolidin-3-yl)butyl]phenyl]guanidine;hydrochloride
CID 19772109
N-[(3S)-1-[4-(diaminomethylideneamino)phenyl]pyrrolidin-3-yl]acetamide
CID 68687226
cyclooctyl 4-[[4-(diaminomethylideneamino)phenyl]methylcarbamoyl]piperazine-1-carboxylate
CID 140996531
2-[4-(morpholin-4-ylmethyl)phenyl]guanidine
CID 68861466

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-5-(4-acetylpiperazine-1-carbonyl)-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[(5R)-5-(4-acetylpiperazine-1-carbonyl)-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]acetamide (CID 143109767) is N-[(5R)-5-(4-acetylpiperazine-1-carbonyl)-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[(5R)-5-(4-acetylpiperazine-1-carbonyl)-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[(5R)-5-(4-acetylpiperazine-1-carbonyl)-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]acetamide is CC(=O)NC1=NC(CCc2ccc(N=C(N)N)cc2)[C@H](C(=O)N2CCN(C(C)=O)CC2)S1.
What is the InChIKey of N-[(5R)-5-(4-acetylpiperazine-1-carbonyl)-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]acetamide?
The InChIKey is NGDPASKKOMWLEY-QRWMCTBCSA-N. The full InChI is InChI=1S/C21H29N7O3S/c1-13(29)24-21-26-17(8-5-15-3-6-16(7-4-15)25-20(22)23)18(32-21)19(31)28-11-9-27(10-12-28)14(2)30/h3-4,6-7,17-18H,5,8-12H2,1-2H3,(H4,22,23,25)(H,24,26,29)/t17?,18-/m1/s1.
What are the key properties of N-[(5R)-5-(4-acetylpiperazine-1-carbonyl)-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]acetamide?
N-[(5R)-5-(4-acetylpiperazine-1-carbonyl)-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]acetamide has a molecular weight of 459.58 g/mol, XLogP of 0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-5-(4-acetylpiperazine-1-carbonyl)-4-[2-[4-(diaminomethylideneamino)phenyl]ethyl]-4,5-dihydro-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 143109767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).