1-cyclopentyl-3-[5-[(E)-3-phenylprop-2-enoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea

C21H24N4O2S — CID 71788152

IUPAC1-cyclopentyl-3-[5-[(E)-3-phenylprop-2-enoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
SMILESO=C(Nc1nc2c(s1)CN(C(=O)/C=C/c1ccccc1)CC2)NC1CCCC1
InChIInChI=1S/C21H24N4O2S/c26-19(11-10-15-6-2-1-3-7-15)25-13-12-17-18(14-25)28-21(23-17)24-20(27)22-16-8-4-5-9-16/h1-3,6-7,10-11,16H,4-5,8-9,12-14H2,(H2,22,23,24,27)/b11-10+
InChIKeyPDWWAWHEMLRHKF-ZHACJKMWSA-N
MW396.52 g/mol
LogP3.81
Rot. Bonds4

About 1-cyclopentyl-3-[5-[(E)-3-phenylprop-2-enoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea

1-cyclopentyl-3-[5-[(E)-3-phenylprop-2-enoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea (PubChem CID 71788152) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 1-cyclopentyl-3-[5-[(E)-3-phenylprop-2-enoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea.

Molecular Properties

Compound Name1-cyclopentyl-3-[5-[(E)-3-phenylprop-2-enoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
PubChem CID71788152
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name1-cyclopentyl-3-[5-[(E)-3-phenylprop-2-enoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
SMILESO=C(Nc1nc2c(s1)CN(C(=O)/C=C/c1ccccc1)CC2)NC1CCCC1
InChIInChI=1S/C21H24N4O2S/c26-19(11-10-15-6-2-1-3-7-15)25-13-12-17-18(14-25)28-21(23-17)24-20(27)22-16-8-4-5-9-16/h1-3,6-7,10-11,16H,4-5,8-9,12-14H2,(H2,22,23,24,27)/b11-10+
InChIKeyPDWWAWHEMLRHKF-ZHACJKMWSA-N
XLogP3.81
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.81
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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Related Compounds

1-cyclopentyl-3-[5-[(E)-3-phenylprop-2-enyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 90529478
methyl N-[5-[(E)-3-phenylprop-2-enoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamate
CID 90528867
1-[5-(2-chlorobenzoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-cyclopentylurea
CID 90529336
1-[5-[2-(2-chlorophenyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-cyclopentylurea
CID 90529429
1-(5-acetyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-cyclopentylurea
CID 90529287
1-cyclopentyl-3-[5-(quinoxaline-2-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 90529442
1-cyclopentyl-3-[5-(4-phenyloxane-4-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 90529459
1-[5-(2-cyclohexylacetyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-cyclopentylurea
CID 90529300
2-(cyclopentylcarbamoylamino)-N-(2-methoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxamide
CID 90529621
1-(5-benzoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-cyclohexylthiourea
CID 108780201
1-cyclopentyl-3-[5-[2-(4-fluorophenyl)sulfanylacetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 71788156
1-cyclopentyl-3-[5-[2-(4-fluorophenoxy)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 90529381

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[5-[(E)-3-phenylprop-2-enoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea?
The IUPAC name of 1-cyclopentyl-3-[5-[(E)-3-phenylprop-2-enoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea (CID 71788152) is 1-cyclopentyl-3-[5-[(E)-3-phenylprop-2-enoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea.
What is the SMILES notation for 1-cyclopentyl-3-[5-[(E)-3-phenylprop-2-enoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea?
The canonical SMILES for 1-cyclopentyl-3-[5-[(E)-3-phenylprop-2-enoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea is O=C(Nc1nc2c(s1)CN(C(=O)/C=C/c1ccccc1)CC2)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-3-[5-[(E)-3-phenylprop-2-enoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea?
The InChIKey is PDWWAWHEMLRHKF-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H24N4O2S/c26-19(11-10-15-6-2-1-3-7-15)25-13-12-17-18(14-25)28-21(23-17)24-20(27)22-16-8-4-5-9-16/h1-3,6-7,10-11,16H,4-5,8-9,12-14H2,(H2,22,23,24,27)/b11-10+.
What are the key properties of 1-cyclopentyl-3-[5-[(E)-3-phenylprop-2-enoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea?
1-cyclopentyl-3-[5-[(E)-3-phenylprop-2-enoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea has a molecular weight of 396.52 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[5-[(E)-3-phenylprop-2-enoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea is sourced from PubChem (CID 71788152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).