trans-(1R,2R)-2-methyl-N-[3-[4-(4-methyl-1,3-thiazol-2-yl)anilino]-3-oxopropyl]cyclopropane-1-carboxamide

C18H21N3O2S — CID 95274751

IUPACtrans-(1R,2R)-2-methyl-N-[3-[4-(4-methyl-1,3-thiazol-2-yl)anilino]-3-oxopropyl]cyclopropane-1-carboxamide
SMILESCc1csc(-c2ccc(NC(=O)CCNC(=O)[C@@H]3C[C@H]3C)cc2)n1
InChIInChI=1S/C18H21N3O2S/c1-11-9-15(11)17(23)19-8-7-16(22)21-14-5-3-13(4-6-14)18-20-12(2)10-24-18/h3-6,10-11,15H,7-9H2,1-2H3,(H,19,23)(H,21,22)/t11-,15-/m1/s1
InChIKeyVTIJWJDLUJDLIU-IAQYHMDHSA-N
MW343.45 g/mol
LogP3.22
Rot. Bonds6

About trans-(1R,2R)-2-methyl-N-[3-[4-(4-methyl-1,3-thiazol-2-yl)anilino]-3-oxopropyl]cyclopropane-1-carboxamide

trans-(1R,2R)-2-methyl-N-[3-[4-(4-methyl-1,3-thiazol-2-yl)anilino]-3-oxopropyl]cyclopropane-1-carboxamide (PubChem CID 95274751) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is trans-(1R,2R)-2-methyl-N-[3-[4-(4-methyl-1,3-thiazol-2-yl)anilino]-3-oxopropyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-methyl-N-[3-[4-(4-methyl-1,3-thiazol-2-yl)anilino]-3-oxopropyl]cyclopropane-1-carboxamide
PubChem CID95274751
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Nametrans-(1R,2R)-2-methyl-N-[3-[4-(4-methyl-1,3-thiazol-2-yl)anilino]-3-oxopropyl]cyclopropane-1-carboxamide
SMILESCc1csc(-c2ccc(NC(=O)CCNC(=O)[C@@H]3C[C@H]3C)cc2)n1
InChIInChI=1S/C18H21N3O2S/c1-11-9-15(11)17(23)19-8-7-16(22)21-14-5-3-13(4-6-14)18-20-12(2)10-24-18/h3-6,10-11,15H,7-9H2,1-2H3,(H,19,23)(H,21,22)/t11-,15-/m1/s1
InChIKeyVTIJWJDLUJDLIU-IAQYHMDHSA-N
XLogP3.22
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-methyl-N-[3-[4-(4-methyl-1,3-thiazol-2-yl)anilino]-3-oxopropyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-methyl-N-[3-[4-(4-methyl-1,3-thiazol-2-yl)anilino]-3-oxopropyl]cyclopropane-1-carboxamide (CID 95274751) is trans-(1R,2R)-2-methyl-N-[3-[4-(4-methyl-1,3-thiazol-2-yl)anilino]-3-oxopropyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-methyl-N-[3-[4-(4-methyl-1,3-thiazol-2-yl)anilino]-3-oxopropyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-methyl-N-[3-[4-(4-methyl-1,3-thiazol-2-yl)anilino]-3-oxopropyl]cyclopropane-1-carboxamide is Cc1csc(-c2ccc(NC(=O)CCNC(=O)[C@@H]3C[C@H]3C)cc2)n1.
What is the InChIKey of trans-(1R,2R)-2-methyl-N-[3-[4-(4-methyl-1,3-thiazol-2-yl)anilino]-3-oxopropyl]cyclopropane-1-carboxamide?
The InChIKey is VTIJWJDLUJDLIU-IAQYHMDHSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-11-9-15(11)17(23)19-8-7-16(22)21-14-5-3-13(4-6-14)18-20-12(2)10-24-18/h3-6,10-11,15H,7-9H2,1-2H3,(H,19,23)(H,21,22)/t11-,15-/m1/s1.
What are the key properties of trans-(1R,2R)-2-methyl-N-[3-[4-(4-methyl-1,3-thiazol-2-yl)anilino]-3-oxopropyl]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-methyl-N-[3-[4-(4-methyl-1,3-thiazol-2-yl)anilino]-3-oxopropyl]cyclopropane-1-carboxamide has a molecular weight of 343.45 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-methyl-N-[3-[4-(4-methyl-1,3-thiazol-2-yl)anilino]-3-oxopropyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 95274751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).