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

C21H23ClN4O4S — CID 146347041

IUPAC(3S)-3-[[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylic acid
SMILESO=C(Nc1csc(-c2ccc(C3=CCOCC3)c(Cl)c2)n1)N[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)25-20(27)23-15-2-1-7-26(11-15)21(28)29/h3-5,10,12,15H,1-2,6-9,11H2,(H,28,29)(H2,23,25,27)/t15-/m0/s1
InChIKeyBVXXDQQRQNGEMU-HNNXBMFYSA-N
MW462.96 g/mol
LogP4.53
Rot. Bonds4

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

(3S)-3-[[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylic acid (PubChem CID 146347041) has the molecular formula C21H23ClN4O4S and a molecular weight of 462.96 g/mol. Its IUPAC name is (3S)-3-[[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylic acid
PubChem CID146347041
Molecular FormulaC21H23ClN4O4S
Molecular Weight462.96 g/mol
Exact Mass462.11
IUPAC Name(3S)-3-[[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylic acid
SMILESO=C(Nc1csc(-c2ccc(C3=CCOCC3)c(Cl)c2)n1)N[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)25-20(27)23-15-2-1-7-26(11-15)21(28)29/h3-5,10,12,15H,1-2,6-9,11H2,(H,28,29)(H2,23,25,27)/t15-/m0/s1
InChIKeyBVXXDQQRQNGEMU-HNNXBMFYSA-N
XLogP4.53
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(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
1-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea
CID 146347068
1-[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]-3-piperidin-3-ylurea
CID 146347069
1-[2-[4-(3,4-dihydro-2H-pyran-5-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea
CID 146365947
1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-methylphenyl]-1,3-thiazol-4-yl]-3-[(3S)-1-methylpiperidin-3-yl]urea
CID 146366264
1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)-3-ethylphenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea
CID 146366270
tert-butyl (3S)-3-[[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate
CID 146366346
1-[2-[4-(2,5-Dihydrofuran-3-yl)phenyl]-1,3-thiazol-4-yl]-3-piperidin-3-ylurea
CID 146366370
1-[2-[4-(2,5-dihydrofuran-3-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea
CID 146366372
1-[2-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]-3-[(3S)-piperidin-3-yl]urea
CID 146366374
tert-butyl (3S)-3-[[2-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate
CID 146366376
1-[(3S)-piperidin-3-yl]-3-[2-[4-(2,2,6,6-tetramethyl-3H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]urea
CID 146366377

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylic acid (CID 146347041) is (3S)-3-[[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylic acid is O=C(Nc1csc(-c2ccc(C3=CCOCC3)c(Cl)c2)n1)N[C@H]1CCCN(C(=O)O)C1.
What is the InChIKey of (3S)-3-[[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylic acid?
The InChIKey is BVXXDQQRQNGEMU-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)25-20(27)23-15-2-1-7-26(11-15)21(28)29/h3-5,10,12,15H,1-2,6-9,11H2,(H,28,29)(H2,23,25,27)/t15-/m0/s1.
What are the key properties of (3S)-3-[[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylic acid?
(3S)-3-[[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylic acid has a molecular weight of 462.96 g/mol, XLogP of 4.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[3-chloro-4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 146347041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).