3-(3,4-dichlorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)urea

C17H16Cl2N4OS — CID 6977195

IUPAC3-(3,4-dichlorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)urea
SMILESC[C@H]1CN=C(N(Cc2cccnc2)C(=O)Nc2ccc(Cl)c(Cl)c2)S1
InChIInChI=1S/C17H16Cl2N4OS/c1-11-8-21-17(25-11)23(10-12-3-2-6-20-9-12)16(24)22-13-4-5-14(18)15(19)7-13/h2-7,9,11H,8,10H2,1H3,(H,22,24)/t11-/m0/s1
InChIKeyJRCFROHVFKNNCP-NSHDSACASA-N
MW395.32 g/mol
LogP4.91
Rot. Bonds3

About 3-(3,4-dichlorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)urea

3-(3,4-dichlorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)urea (PubChem CID 6977195) has the molecular formula C17H16Cl2N4OS and a molecular weight of 395.32 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)urea
PubChem CID6977195
Molecular FormulaC17H16Cl2N4OS
Molecular Weight395.32 g/mol
Exact Mass394.04
IUPAC Name3-(3,4-dichlorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)urea
SMILESC[C@H]1CN=C(N(Cc2cccnc2)C(=O)Nc2ccc(Cl)c(Cl)c2)S1
InChIInChI=1S/C17H16Cl2N4OS/c1-11-8-21-17(25-11)23(10-12-3-2-6-20-9-12)16(24)22-13-4-5-14(18)15(19)7-13/h2-7,9,11H,8,10H2,1H3,(H,22,24)/t11-/m0/s1
InChIKeyJRCFROHVFKNNCP-NSHDSACASA-N
XLogP4.91
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)urea
CID 2282452
3-(4-chlorophenyl)-1-methyl-1-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]urea
CID 7039411
3-(3-chlorophenyl)-1-propan-2-yl-1-(pyridin-3-ylmethyl)urea
CID 47065731
N-(3,4-dichlorophenyl)-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide
CID 108963625
3-[acetyl(pyridin-3-ylmethyl)amino]-N-(3-chloro-4-methylphenyl)propanamide
CID 113120459
3-(3-chloro-4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)urea
CID 55833254
3-(3-chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-(1-phenylethyl)urea
CID 2729368
3-(3-chlorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-[(1R)-1-phenylethyl]urea
CID 6977203
1-(2-cyano-3-fluorophenyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 2804366
2-[acetyl(pyridin-3-ylmethyl)amino]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 113163672
3-(3-chlorophenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-1-(4-methyl-2-pyridinyl)urea
CID 2729364
1-(3-acetylphenyl)-1-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-3-pyridin-4-ylurea
CID 5311698

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)urea?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)urea (CID 6977195) is 3-(3,4-dichlorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)urea is C[C@H]1CN=C(N(Cc2cccnc2)C(=O)Nc2ccc(Cl)c(Cl)c2)S1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)urea?
The InChIKey is JRCFROHVFKNNCP-NSHDSACASA-N. The full InChI is InChI=1S/C17H16Cl2N4OS/c1-11-8-21-17(25-11)23(10-12-3-2-6-20-9-12)16(24)22-13-4-5-14(18)15(19)7-13/h2-7,9,11H,8,10H2,1H3,(H,22,24)/t11-/m0/s1.
What are the key properties of 3-(3,4-dichlorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)urea?
3-(3,4-dichlorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)urea has a molecular weight of 395.32 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-[(5S)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 6977195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).