methyl 2-[1-[4-[[2-[(5-chlorothiophen-2-yl)oxycarbonylamino]-2-methylpropanoyl]amino]-2-methylbenzoyl]piperidin-2-yl]acetate

C25H30ClN3O6S — CID 91470982

IUPACmethyl 2-[1-[4-[[2-[(5-chlorothiophen-2-yl)oxycarbonylamino]-2-methylpropanoyl]amino]-2-methylbenzoyl]piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1C(=O)c1ccc(NC(=O)C(C)(C)NC(=O)Oc2ccc(Cl)s2)cc1C
InChIInChI=1S/C25H30ClN3O6S/c1-15-13-16(27-23(32)25(2,3)28-24(33)35-21-11-10-19(26)36-21)8-9-18(15)22(31)29-12-6-5-7-17(29)14-20(30)34-4/h8-11,13,17H,5-7,12,14H2,1-4H3,(H,27,32)(H,28,33)
InChIKeyCWZLUWRSMFORDH-UHFFFAOYSA-N
MW536.05 g/mol
LogP4.77
Rot. Bonds7

About methyl 2-[1-[4-[[2-[(5-chlorothiophen-2-yl)oxycarbonylamino]-2-methylpropanoyl]amino]-2-methylbenzoyl]piperidin-2-yl]acetate

methyl 2-[1-[4-[[2-[(5-chlorothiophen-2-yl)oxycarbonylamino]-2-methylpropanoyl]amino]-2-methylbenzoyl]piperidin-2-yl]acetate (PubChem CID 91470982) has the molecular formula C25H30ClN3O6S and a molecular weight of 536.05 g/mol. Its IUPAC name is methyl 2-[1-[4-[[2-[(5-chlorothiophen-2-yl)oxycarbonylamino]-2-methylpropanoyl]amino]-2-methylbenzoyl]piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[4-[[2-[(5-chlorothiophen-2-yl)oxycarbonylamino]-2-methylpropanoyl]amino]-2-methylbenzoyl]piperidin-2-yl]acetate
PubChem CID91470982
Molecular FormulaC25H30ClN3O6S
Molecular Weight536.05 g/mol
Exact Mass535.15
IUPAC Namemethyl 2-[1-[4-[[2-[(5-chlorothiophen-2-yl)oxycarbonylamino]-2-methylpropanoyl]amino]-2-methylbenzoyl]piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1C(=O)c1ccc(NC(=O)C(C)(C)NC(=O)Oc2ccc(Cl)s2)cc1C
InChIInChI=1S/C25H30ClN3O6S/c1-15-13-16(27-23(32)25(2,3)28-24(33)35-21-11-10-19(26)36-21)8-9-18(15)22(31)29-12-6-5-7-17(29)14-20(30)34-4/h8-11,13,17H,5-7,12,14H2,1-4H3,(H,27,32)(H,28,33)
InChIKeyCWZLUWRSMFORDH-UHFFFAOYSA-N
XLogP4.77
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.05
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[1-[4-[[2-[(5-chlorothiophen-2-yl)oxycarbonylamino]-2-methylpropanoyl]amino]-2-methylbenzoyl]piperidin-2-yl]acetate with MolForge

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Related Compounds

(5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]carbamate
CID 91447784
5-chloro-N-[1-[4-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylanilino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 70333175
(5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-1-oxopropan-2-yl]carbamate
CID 69478069
5-chloro-N-[1-[4-(3-hydroxypiperidine-1-carbonyl)-3-methylanilino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 58774410
methyl 2-[1-(2-amino-4-chlorobenzoyl)piperidin-2-yl]acetate
CID 61140064
5-chloro-N-[2-methyl-1-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 58774405
methyl 2-[1-(4-acetamidobenzoyl)piperidin-2-yl]acetate
CID 60520995
(5-chlorothiophen-2-yl) N-[1-[3-chloro-4-(3-oxomorpholin-4-yl)anilino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 91569108
4-[[2-[(5-chlorothiophene-2-carbonyl)amino]-2-methylpropanoyl]amino]-2-methylbenzoic acid
CID 68637770
methyl 2-[1-(4-amino-5-methylthiophene-2-carbonyl)piperidin-2-yl]acetate
CID 61138762
5-chloro-N-[2-methyl-1-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 58774368
methyl 2-[1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]piperidin-2-yl]acetate
CID 15986844

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[4-[[2-[(5-chlorothiophen-2-yl)oxycarbonylamino]-2-methylpropanoyl]amino]-2-methylbenzoyl]piperidin-2-yl]acetate?
The IUPAC name of methyl 2-[1-[4-[[2-[(5-chlorothiophen-2-yl)oxycarbonylamino]-2-methylpropanoyl]amino]-2-methylbenzoyl]piperidin-2-yl]acetate (CID 91470982) is methyl 2-[1-[4-[[2-[(5-chlorothiophen-2-yl)oxycarbonylamino]-2-methylpropanoyl]amino]-2-methylbenzoyl]piperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-[4-[[2-[(5-chlorothiophen-2-yl)oxycarbonylamino]-2-methylpropanoyl]amino]-2-methylbenzoyl]piperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-[4-[[2-[(5-chlorothiophen-2-yl)oxycarbonylamino]-2-methylpropanoyl]amino]-2-methylbenzoyl]piperidin-2-yl]acetate is COC(=O)CC1CCCCN1C(=O)c1ccc(NC(=O)C(C)(C)NC(=O)Oc2ccc(Cl)s2)cc1C.
What is the InChIKey of methyl 2-[1-[4-[[2-[(5-chlorothiophen-2-yl)oxycarbonylamino]-2-methylpropanoyl]amino]-2-methylbenzoyl]piperidin-2-yl]acetate?
The InChIKey is CWZLUWRSMFORDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O6S/c1-15-13-16(27-23(32)25(2,3)28-24(33)35-21-11-10-19(26)36-21)8-9-18(15)22(31)29-12-6-5-7-17(29)14-20(30)34-4/h8-11,13,17H,5-7,12,14H2,1-4H3,(H,27,32)(H,28,33).
What are the key properties of methyl 2-[1-[4-[[2-[(5-chlorothiophen-2-yl)oxycarbonylamino]-2-methylpropanoyl]amino]-2-methylbenzoyl]piperidin-2-yl]acetate?
methyl 2-[1-[4-[[2-[(5-chlorothiophen-2-yl)oxycarbonylamino]-2-methylpropanoyl]amino]-2-methylbenzoyl]piperidin-2-yl]acetate has a molecular weight of 536.05 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[4-[[2-[(5-chlorothiophen-2-yl)oxycarbonylamino]-2-methylpropanoyl]amino]-2-methylbenzoyl]piperidin-2-yl]acetate is sourced from PubChem (CID 91470982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).