(3S)-3-[carbamoyl-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]amino]piperidine-1-carboxylic acid

C21H23ClN4O4S — CID 146347039

IUPAC(3S)-3-[carbamoyl-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]amino]piperidine-1-carboxylic acid
SMILESNC(=O)N(c1csc(-c2ccc(C3=CCOCC3)c(Cl)c2)n1)[C@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C21H23ClN4O4S/c22-17-10-14(3-4-16(17)13-5-8-30-9-6-13)19-24-18(12-31-19)26(20(23)27)15-2-1-7-25(11-15)21(28)29/h3-5,10,12,15H,1-2,6-9,11H2,(H2,23,27)(H,28,29)/t15-/m0/s1
InChIKeyZWSZBGWGWCRGAY-HNNXBMFYSA-N
MW462.96 g/mol
LogP4.29
Rot. Bonds4

About (3S)-3-[carbamoyl-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]amino]piperidine-1-carboxylic acid

(3S)-3-[carbamoyl-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]amino]piperidine-1-carboxylic acid (PubChem CID 146347039) has the molecular formula C21H23ClN4O4S and a molecular weight of 462.96 g/mol. Its IUPAC name is (3S)-3-[carbamoyl-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[carbamoyl-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]amino]piperidine-1-carboxylic acid
PubChem CID146347039
Molecular FormulaC21H23ClN4O4S
Molecular Weight462.96 g/mol
Exact Mass462.11
IUPAC Name(3S)-3-[carbamoyl-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]amino]piperidine-1-carboxylic acid
SMILESNC(=O)N(c1csc(-c2ccc(C3=CCOCC3)c(Cl)c2)n1)[C@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C21H23ClN4O4S/c22-17-10-14(3-4-16(17)13-5-8-30-9-6-13)19-24-18(12-31-19)26(20(23)27)15-2-1-7-25(11-15)21(28)29/h3-5,10,12,15H,1-2,6-9,11H2,(H2,23,27)(H,28,29)/t15-/m0/s1
InChIKeyZWSZBGWGWCRGAY-HNNXBMFYSA-N
XLogP4.29
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[carbamoyl-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[carbamoyl-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]amino]piperidine-1-carboxylic acid (CID 146347039) is (3S)-3-[carbamoyl-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[carbamoyl-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[carbamoyl-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]amino]piperidine-1-carboxylic acid is NC(=O)N(c1csc(-c2ccc(C3=CCOCC3)c(Cl)c2)n1)[C@H]1CCCN(C(=O)O)C1.
What is the InChIKey of (3S)-3-[carbamoyl-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is ZWSZBGWGWCRGAY-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23ClN4O4S/c22-17-10-14(3-4-16(17)13-5-8-30-9-6-13)19-24-18(12-31-19)26(20(23)27)15-2-1-7-25(11-15)21(28)29/h3-5,10,12,15H,1-2,6-9,11H2,(H2,23,27)(H,28,29)/t15-/m0/s1.
What are the key properties of (3S)-3-[carbamoyl-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]amino]piperidine-1-carboxylic acid?
(3S)-3-[carbamoyl-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 462.96 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[carbamoyl-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 146347039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).