N-[5-[5-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide

C24H31N5O4S2 — CID 20635510

IUPACN-[5-[5-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
SMILESCOc1cc(C)c(Sc2cnc(NC(=O)C3CC3)s2)cc1C(=O)N1CCN(C(=O)CN(C)C)CC1
InChIInChI=1S/C24H31N5O4S2/c1-15-11-18(33-4)17(23(32)29-9-7-28(8-10-29)20(30)14-27(2)3)12-19(15)34-21-13-25-24(35-21)26-22(31)16-5-6-16/h11-13,16H,5-10,14H2,1-4H3,(H,25,26,31)
InChIKeyAAFLHABTMIJIEE-UHFFFAOYSA-N
MW517.68 g/mol
LogP2.81
Rot. Bonds8

About N-[5-[5-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide

N-[5-[5-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide (PubChem CID 20635510) has the molecular formula C24H31N5O4S2 and a molecular weight of 517.68 g/mol. Its IUPAC name is N-[5-[5-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[5-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
PubChem CID20635510
Molecular FormulaC24H31N5O4S2
Molecular Weight517.68 g/mol
Exact Mass517.18
IUPAC NameN-[5-[5-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
SMILESCOc1cc(C)c(Sc2cnc(NC(=O)C3CC3)s2)cc1C(=O)N1CCN(C(=O)CN(C)C)CC1
InChIInChI=1S/C24H31N5O4S2/c1-15-11-18(33-4)17(23(32)29-9-7-28(8-10-29)20(30)14-27(2)3)12-19(15)34-21-13-25-24(35-21)26-22(31)16-5-6-16/h11-13,16H,5-10,14H2,1-4H3,(H,25,26,31)
InChIKeyAAFLHABTMIJIEE-UHFFFAOYSA-N
XLogP2.81
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.68
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[5-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide (CID 20635510) is N-[5-[5-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[5-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[5-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide is COc1cc(C)c(Sc2cnc(NC(=O)C3CC3)s2)cc1C(=O)N1CCN(C(=O)CN(C)C)CC1.
What is the InChIKey of N-[5-[5-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is AAFLHABTMIJIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4S2/c1-15-11-18(33-4)17(23(32)29-9-7-28(8-10-29)20(30)14-27(2)3)12-19(15)34-21-13-25-24(35-21)26-22(31)16-5-6-16/h11-13,16H,5-10,14H2,1-4H3,(H,25,26,31).
What are the key properties of N-[5-[5-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide?
N-[5-[5-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 517.68 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[4-[2-(dimethylamino)acetyl]piperazine-1-carbonyl]-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 20635510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).