trans-(1R,3R)-N-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide

C19H21N3O2S — CID 172890029

IUPACtrans-(1R,3R)-N-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide
SMILESC=CC(=O)N[C@@H]1CC[C@@H](C(=O)Nc2cccc(-c3nc(C)cs3)c2)C1
InChIInChI=1S/C19H21N3O2S/c1-3-17(23)21-16-8-7-13(9-16)18(24)22-15-6-4-5-14(10-15)19-20-12(2)11-25-19/h3-6,10-11,13,16H,1,7-9H2,2H3,(H,21,23)(H,22,24)/t13-,16-/m1/s1
InChIKeyPIJLLQRLONLVDH-CZUORRHYSA-N
MW355.46 g/mol
LogP3.53
Rot. Bonds5

About trans-(1R,3R)-N-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide

trans-(1R,3R)-N-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide (PubChem CID 172890029) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is trans-(1R,3R)-N-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-N-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide
PubChem CID172890029
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Nametrans-(1R,3R)-N-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide
SMILESC=CC(=O)N[C@@H]1CC[C@@H](C(=O)Nc2cccc(-c3nc(C)cs3)c2)C1
InChIInChI=1S/C19H21N3O2S/c1-3-17(23)21-16-8-7-13(9-16)18(24)22-15-6-4-5-14(10-15)19-20-12(2)11-25-19/h3-6,10-11,13,16H,1,7-9H2,2H3,(H,21,23)(H,22,24)/t13-,16-/m1/s1
InChIKeyPIJLLQRLONLVDH-CZUORRHYSA-N
XLogP3.53
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 trans-(1R,3R)-N-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-N-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide (CID 172890029) is trans-(1R,3R)-N-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-N-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-N-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide is C=CC(=O)N[C@@H]1CC[C@@H](C(=O)Nc2cccc(-c3nc(C)cs3)c2)C1.
What is the InChIKey of trans-(1R,3R)-N-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide?
The InChIKey is PIJLLQRLONLVDH-CZUORRHYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-3-17(23)21-16-8-7-13(9-16)18(24)22-15-6-4-5-14(10-15)19-20-12(2)11-25-19/h3-6,10-11,13,16H,1,7-9H2,2H3,(H,21,23)(H,22,24)/t13-,16-/m1/s1.
What are the key properties of trans-(1R,3R)-N-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide?
trans-(1R,3R)-N-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide has a molecular weight of 355.46 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-N-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-3-(prop-2-enoylamino)cyclopentane-1-carboxamide is sourced from PubChem (CID 172890029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).