2-acetamido-4-[2-[4-(diaminomethylideneamino)cyclohexa-1,3-dien-1-yl]ethyl]-N-(4-morpholin-4-yl-4-oxobutyl)-1,3-thiazole-5-carboxamide

C23H33N7O4S — CID 142927532

IUPAC2-acetamido-4-[2-[4-(diaminomethylideneamino)cyclohexa-1,3-dien-1-yl]ethyl]-N-(4-morpholin-4-yl-4-oxobutyl)-1,3-thiazole-5-carboxamide
SMILESCC(=O)Nc1nc(CCC2=CC=C(N=C(N)N)CC2)c(C(=O)NCCCC(=O)N2CCOCC2)s1
InChIInChI=1S/C23H33N7O4S/c1-15(31)27-23-29-18(9-6-16-4-7-17(8-5-16)28-22(24)25)20(35-23)21(33)26-10-2-3-19(32)30-11-13-34-14-12-30/h4,7H,2-3,5-6,8-14H2,1H3,(H,26,33)(H4,24,25,28)(H,27,29,31)
InChIKeyJEKFUSZPWBEGDU-UHFFFAOYSA-N
MW503.63 g/mol
LogP1.28
Rot. Bonds10

About 2-acetamido-4-[2-[4-(diaminomethylideneamino)cyclohexa-1,3-dien-1-yl]ethyl]-N-(4-morpholin-4-yl-4-oxobutyl)-1,3-thiazole-5-carboxamide

2-acetamido-4-[2-[4-(diaminomethylideneamino)cyclohexa-1,3-dien-1-yl]ethyl]-N-(4-morpholin-4-yl-4-oxobutyl)-1,3-thiazole-5-carboxamide (PubChem CID 142927532) has the molecular formula C23H33N7O4S and a molecular weight of 503.63 g/mol. Its IUPAC name is 2-acetamido-4-[2-[4-(diaminomethylideneamino)cyclohexa-1,3-dien-1-yl]ethyl]-N-(4-morpholin-4-yl-4-oxobutyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-acetamido-4-[2-[4-(diaminomethylideneamino)cyclohexa-1,3-dien-1-yl]ethyl]-N-(4-morpholin-4-yl-4-oxobutyl)-1,3-thiazole-5-carboxamide
PubChem CID142927532
Molecular FormulaC23H33N7O4S
Molecular Weight503.63 g/mol
Exact Mass503.23
IUPAC Name2-acetamido-4-[2-[4-(diaminomethylideneamino)cyclohexa-1,3-dien-1-yl]ethyl]-N-(4-morpholin-4-yl-4-oxobutyl)-1,3-thiazole-5-carboxamide
SMILESCC(=O)Nc1nc(CCC2=CC=C(N=C(N)N)CC2)c(C(=O)NCCCC(=O)N2CCOCC2)s1
InChIInChI=1S/C23H33N7O4S/c1-15(31)27-23-29-18(9-6-16-4-7-17(8-5-16)28-22(24)25)20(35-23)21(33)26-10-2-3-19(32)30-11-13-34-14-12-30/h4,7H,2-3,5-6,8-14H2,1H3,(H,26,33)(H4,24,25,28)(H,27,29,31)
InChIKeyJEKFUSZPWBEGDU-UHFFFAOYSA-N
XLogP1.28
TPSA165.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-[2-[4-(diaminomethylideneamino)cyclohexa-1,3-dien-1-yl]ethyl]-N-(4-morpholin-4-yl-4-oxobutyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-acetamido-4-[2-[4-(diaminomethylideneamino)cyclohexa-1,3-dien-1-yl]ethyl]-N-(4-morpholin-4-yl-4-oxobutyl)-1,3-thiazole-5-carboxamide (CID 142927532) is 2-acetamido-4-[2-[4-(diaminomethylideneamino)cyclohexa-1,3-dien-1-yl]ethyl]-N-(4-morpholin-4-yl-4-oxobutyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-acetamido-4-[2-[4-(diaminomethylideneamino)cyclohexa-1,3-dien-1-yl]ethyl]-N-(4-morpholin-4-yl-4-oxobutyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-acetamido-4-[2-[4-(diaminomethylideneamino)cyclohexa-1,3-dien-1-yl]ethyl]-N-(4-morpholin-4-yl-4-oxobutyl)-1,3-thiazole-5-carboxamide is CC(=O)Nc1nc(CCC2=CC=C(N=C(N)N)CC2)c(C(=O)NCCCC(=O)N2CCOCC2)s1.
What is the InChIKey of 2-acetamido-4-[2-[4-(diaminomethylideneamino)cyclohexa-1,3-dien-1-yl]ethyl]-N-(4-morpholin-4-yl-4-oxobutyl)-1,3-thiazole-5-carboxamide?
The InChIKey is JEKFUSZPWBEGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O4S/c1-15(31)27-23-29-18(9-6-16-4-7-17(8-5-16)28-22(24)25)20(35-23)21(33)26-10-2-3-19(32)30-11-13-34-14-12-30/h4,7H,2-3,5-6,8-14H2,1H3,(H,26,33)(H4,24,25,28)(H,27,29,31).
What are the key properties of 2-acetamido-4-[2-[4-(diaminomethylideneamino)cyclohexa-1,3-dien-1-yl]ethyl]-N-(4-morpholin-4-yl-4-oxobutyl)-1,3-thiazole-5-carboxamide?
2-acetamido-4-[2-[4-(diaminomethylideneamino)cyclohexa-1,3-dien-1-yl]ethyl]-N-(4-morpholin-4-yl-4-oxobutyl)-1,3-thiazole-5-carboxamide has a molecular weight of 503.63 g/mol, XLogP of 1.28, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-[2-[4-(diaminomethylideneamino)cyclohexa-1,3-dien-1-yl]ethyl]-N-(4-morpholin-4-yl-4-oxobutyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 142927532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).