4-[(3Z)-4-amino-3-(aminomethylidene)piperazin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide

C22H27N7OS — CID 177323520

IUPAC4-[(3Z)-4-amino-3-(aminomethylidene)piperazin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide
SMILESCc1c(SN2CCN(N)/C(=C\N)C2)cc(C(=O)NCc2cccc3ncccc23)n1C
InChIInChI=1S/C22H27N7OS/c1-15-21(31-28-9-10-29(24)17(12-23)14-28)11-20(27(15)2)22(30)26-13-16-5-3-7-19-18(16)6-4-8-25-19/h3-8,11-12H,9-10,13-14,23-24H2,1-2H3,(H,26,30)/b17-12-
InChIKeyKOBWPBMGSZWOHS-ATVHPVEESA-N
MW437.57 g/mol
LogP2.11
Rot. Bonds5

About 4-[(3Z)-4-amino-3-(aminomethylidene)piperazin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide

4-[(3Z)-4-amino-3-(aminomethylidene)piperazin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide (PubChem CID 177323520) has the molecular formula C22H27N7OS and a molecular weight of 437.57 g/mol. Its IUPAC name is 4-[(3Z)-4-amino-3-(aminomethylidene)piperazin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[(3Z)-4-amino-3-(aminomethylidene)piperazin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide
PubChem CID177323520
Molecular FormulaC22H27N7OS
Molecular Weight437.57 g/mol
Exact Mass437.20
IUPAC Name4-[(3Z)-4-amino-3-(aminomethylidene)piperazin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide
SMILESCc1c(SN2CCN(N)/C(=C\N)C2)cc(C(=O)NCc2cccc3ncccc23)n1C
InChIInChI=1S/C22H27N7OS/c1-15-21(31-28-9-10-29(24)17(12-23)14-28)11-20(27(15)2)22(30)26-13-16-5-3-7-19-18(16)6-4-8-25-19/h3-8,11-12H,9-10,13-14,23-24H2,1-2H3,(H,26,30)/b17-12-
InChIKeyKOBWPBMGSZWOHS-ATVHPVEESA-N
XLogP2.11
TPSA105.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3Z)-3-(1-aminoethylidene)-5-fluoro-4-iminopiperidin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide;ethane
CID 177323533
4-[(4-amino-5-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)sulfanyl]-1,5-dimethyl-N-[(2-methylquinazolin-5-yl)methyl]pyrrole-2-carboxamide
CID 177323186
4-[(4-amino-5-hydrazinyl-3,6-dihydro-2H-pyridin-1-yl)sulfanyl]-1,5-dimethyl-N-[(2-methylquinazolin-5-yl)methyl]pyrrole-2-carboxamide;butane;ethane
CID 177323185
1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide
CID 177323281
4-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]sulfonyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide
CID 177323320
4-[[(8S)-8-hydroxy-5-azaspiro[2.5]octan-5-yl]sulfonyl]-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide
CID 177323247
1,5-dimethyl-4-[(7-methyl-1H-indazol-5-yl)sulfanyl]-N-(quinazolin-5-ylmethyl)pyrrole-2-carboxamide
CID 177323145
1,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-N-(1,6-naphthyridin-5-ylmethyl)pyrrole-2-carboxamide
CID 177323262
propan-2-yl N-(quinolin-5-ylmethyl)carbamate
CID 135387719
(3S)-3-amino-N-(quinolin-5-ylmethyl)pyrrolidine-1-carboxamide
CID 154795406
N-[(2-amino-3-methyl-4-pyridinyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxamide
CID 177323589
1,5-dimethyl-4-[[(7R)-7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]sulfonyl]-N-(quinazolin-5-ylmethyl)pyrrole-2-carboxamide
CID 177323568

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-4-amino-3-(aminomethylidene)piperazin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of 4-[(3Z)-4-amino-3-(aminomethylidene)piperazin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide (CID 177323520) is 4-[(3Z)-4-amino-3-(aminomethylidene)piperazin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-[(3Z)-4-amino-3-(aminomethylidene)piperazin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-[(3Z)-4-amino-3-(aminomethylidene)piperazin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide is Cc1c(SN2CCN(N)/C(=C\N)C2)cc(C(=O)NCc2cccc3ncccc23)n1C.
What is the InChIKey of 4-[(3Z)-4-amino-3-(aminomethylidene)piperazin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is KOBWPBMGSZWOHS-ATVHPVEESA-N. The full InChI is InChI=1S/C22H27N7OS/c1-15-21(31-28-9-10-29(24)17(12-23)14-28)11-20(27(15)2)22(30)26-13-16-5-3-7-19-18(16)6-4-8-25-19/h3-8,11-12H,9-10,13-14,23-24H2,1-2H3,(H,26,30)/b17-12-.
What are the key properties of 4-[(3Z)-4-amino-3-(aminomethylidene)piperazin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide?
4-[(3Z)-4-amino-3-(aminomethylidene)piperazin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 437.57 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-4-amino-3-(aminomethylidene)piperazin-1-yl]sulfanyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 177323520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).