N-[5-[2,4-dimethyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide

C24H28N4O3S2 — CID 134517569

IUPACN-[5-[2,4-dimethyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
SMILESC=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)C4CC4)s3)c(C)cc2C)C[C@H]1C
InChIInChI=1S/C24H28N4O3S2/c1-5-20(29)28-9-8-27(13-16(28)4)23(31)18-11-19(15(3)10-14(18)2)32-21-12-25-24(33-21)26-22(30)17-6-7-17/h5,10-12,16-17H,1,6-9,13H2,2-4H3,(H,25,26,30)/t16-/m1/s1
InChIKeyAZSVIPLAHQKWFG-MRXNPFEDSA-N
MW484.65 g/mol
LogP4.12
Rot. Bonds6

About N-[5-[2,4-dimethyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide

N-[5-[2,4-dimethyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide (PubChem CID 134517569) has the molecular formula C24H28N4O3S2 and a molecular weight of 484.65 g/mol. Its IUPAC name is N-[5-[2,4-dimethyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[2,4-dimethyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
PubChem CID134517569
Molecular FormulaC24H28N4O3S2
Molecular Weight484.65 g/mol
Exact Mass484.16
IUPAC NameN-[5-[2,4-dimethyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
SMILESC=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)C4CC4)s3)c(C)cc2C)C[C@H]1C
InChIInChI=1S/C24H28N4O3S2/c1-5-20(29)28-9-8-27(13-16(28)4)23(31)18-11-19(15(3)10-14(18)2)32-21-12-25-24(33-21)26-22(30)17-6-7-17/h5,10-12,16-17H,1,6-9,13H2,2-4H3,(H,25,26,30)/t16-/m1/s1
InChIKeyAZSVIPLAHQKWFG-MRXNPFEDSA-N
XLogP4.12
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.65
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2,4-dimethyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[2,4-dimethyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide (CID 134517569) is N-[5-[2,4-dimethyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[2,4-dimethyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[2,4-dimethyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide is C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(=O)C4CC4)s3)c(C)cc2C)C[C@H]1C.
What is the InChIKey of N-[5-[2,4-dimethyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is AZSVIPLAHQKWFG-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H28N4O3S2/c1-5-20(29)28-9-8-27(13-16(28)4)23(31)18-11-19(15(3)10-14(18)2)32-21-12-25-24(33-21)26-22(30)17-6-7-17/h5,10-12,16-17H,1,6-9,13H2,2-4H3,(H,25,26,30)/t16-/m1/s1.
What are the key properties of N-[5-[2,4-dimethyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide?
N-[5-[2,4-dimethyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 484.65 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2,4-dimethyl-5-[(3R)-3-methyl-4-prop-2-enoylpiperazine-1-carbonyl]phenyl]sulfanyl-1,3-thiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 134517569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).