N-[(2Z)-1-methylimino-3-piperazin-1-ylpenta-2,4-dien-2-yl]-2-(3-oxo-6-pentoxy-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide

C27H34N6O3S — CID 143666042

IUPACN-[(2Z)-1-methylimino-3-piperazin-1-ylpenta-2,4-dien-2-yl]-2-(3-oxo-6-pentoxy-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide
SMILESC=C/C(=C(\C=N\C)NC(=O)c1csc(N2Cc3cc(OCCCCC)ccc3C2=O)n1)N1CCNCC1
InChIInChI=1S/C27H34N6O3S/c1-4-6-7-14-36-20-8-9-21-19(15-20)17-33(26(21)35)27-31-23(18-37-27)25(34)30-22(16-28-3)24(5-2)32-12-10-29-11-13-32/h5,8-9,15-16,18,29H,2,4,6-7,10-14,17H2,1,3H3,(H,30,34)/b24-22-,28-16+
InChIKeyCGZPHGLTUXCAAK-QNFMJMEVSA-N
MW522.68 g/mol
LogP3.61
Rot. Bonds11

About N-[(2Z)-1-methylimino-3-piperazin-1-ylpenta-2,4-dien-2-yl]-2-(3-oxo-6-pentoxy-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide

N-[(2Z)-1-methylimino-3-piperazin-1-ylpenta-2,4-dien-2-yl]-2-(3-oxo-6-pentoxy-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 143666042) has the molecular formula C27H34N6O3S and a molecular weight of 522.68 g/mol. Its IUPAC name is N-[(2Z)-1-methylimino-3-piperazin-1-ylpenta-2,4-dien-2-yl]-2-(3-oxo-6-pentoxy-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2Z)-1-methylimino-3-piperazin-1-ylpenta-2,4-dien-2-yl]-2-(3-oxo-6-pentoxy-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID143666042
Molecular FormulaC27H34N6O3S
Molecular Weight522.68 g/mol
Exact Mass522.24
IUPAC NameN-[(2Z)-1-methylimino-3-piperazin-1-ylpenta-2,4-dien-2-yl]-2-(3-oxo-6-pentoxy-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide
SMILESC=C/C(=C(\C=N\C)NC(=O)c1csc(N2Cc3cc(OCCCCC)ccc3C2=O)n1)N1CCNCC1
InChIInChI=1S/C27H34N6O3S/c1-4-6-7-14-36-20-8-9-21-19(15-20)17-33(26(21)35)27-31-23(18-37-27)25(34)30-22(16-28-3)24(5-2)32-12-10-29-11-13-32/h5,8-9,15-16,18,29H,2,4,6-7,10-14,17H2,1,3H3,(H,30,34)/b24-22-,28-16+
InChIKeyCGZPHGLTUXCAAK-QNFMJMEVSA-N
XLogP3.61
TPSA99.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.68
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z)-1-methylimino-3-piperazin-1-ylpenta-2,4-dien-2-yl]-2-(3-oxo-6-pentoxy-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(2Z)-1-methylimino-3-piperazin-1-ylpenta-2,4-dien-2-yl]-2-(3-oxo-6-pentoxy-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide (CID 143666042) is N-[(2Z)-1-methylimino-3-piperazin-1-ylpenta-2,4-dien-2-yl]-2-(3-oxo-6-pentoxy-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(2Z)-1-methylimino-3-piperazin-1-ylpenta-2,4-dien-2-yl]-2-(3-oxo-6-pentoxy-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(2Z)-1-methylimino-3-piperazin-1-ylpenta-2,4-dien-2-yl]-2-(3-oxo-6-pentoxy-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide is C=C/C(=C(\C=N\C)NC(=O)c1csc(N2Cc3cc(OCCCCC)ccc3C2=O)n1)N1CCNCC1.
What is the InChIKey of N-[(2Z)-1-methylimino-3-piperazin-1-ylpenta-2,4-dien-2-yl]-2-(3-oxo-6-pentoxy-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is CGZPHGLTUXCAAK-QNFMJMEVSA-N. The full InChI is InChI=1S/C27H34N6O3S/c1-4-6-7-14-36-20-8-9-21-19(15-20)17-33(26(21)35)27-31-23(18-37-27)25(34)30-22(16-28-3)24(5-2)32-12-10-29-11-13-32/h5,8-9,15-16,18,29H,2,4,6-7,10-14,17H2,1,3H3,(H,30,34)/b24-22-,28-16+.
What are the key properties of N-[(2Z)-1-methylimino-3-piperazin-1-ylpenta-2,4-dien-2-yl]-2-(3-oxo-6-pentoxy-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide?
N-[(2Z)-1-methylimino-3-piperazin-1-ylpenta-2,4-dien-2-yl]-2-(3-oxo-6-pentoxy-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 522.68 g/mol, XLogP of 3.61, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z)-1-methylimino-3-piperazin-1-ylpenta-2,4-dien-2-yl]-2-(3-oxo-6-pentoxy-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 143666042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).