1-[4-(pyridin-4-ylmethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea

C20H20N4OS — CID 166183768

IUPAC1-[4-(pyridin-4-ylmethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
SMILESO=C(Nc1ccc(Cc2ccncc2)cc1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C20H20N4OS/c25-19(24-20-23-17-3-1-2-4-18(17)26-20)22-16-7-5-14(6-8-16)13-15-9-11-21-12-10-15/h5-12H,1-4,13H2,(H2,22,23,24,25)
InChIKeyGAJCVTYVYGFVBS-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.65
Rot. Bonds4

About 1-[4-(pyridin-4-ylmethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea

1-[4-(pyridin-4-ylmethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea (PubChem CID 166183768) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is 1-[4-(pyridin-4-ylmethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-[4-(pyridin-4-ylmethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
PubChem CID166183768
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name1-[4-(pyridin-4-ylmethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
SMILESO=C(Nc1ccc(Cc2ccncc2)cc1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C20H20N4OS/c25-19(24-20-23-17-3-1-2-4-18(17)26-20)22-16-7-5-14(6-8-16)13-15-9-11-21-12-10-15/h5-12H,1-4,13H2,(H2,22,23,24,25)
InChIKeyGAJCVTYVYGFVBS-UHFFFAOYSA-N
XLogP4.65
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)urea
CID 20966659
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 127029762
1-[(4-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 20966617
(3R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 51590916
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 138041534
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2-oxazole-5-carboxamide
CID 18587212
5-(methylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
CID 104640589
N-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)phenyl]pyrazine-2-carboxamide
CID 110667176
3-pyridin-3-yl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)propanamide
CID 24611789
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 38493203
3-(benzylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 141421085

Frequently Asked Questions

What is the IUPAC name of 1-[4-(pyridin-4-ylmethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-[4-(pyridin-4-ylmethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea (CID 166183768) is 1-[4-(pyridin-4-ylmethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-[4-(pyridin-4-ylmethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-[4-(pyridin-4-ylmethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea is O=C(Nc1ccc(Cc2ccncc2)cc1)Nc1nc2c(s1)CCCC2.
What is the InChIKey of 1-[4-(pyridin-4-ylmethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The InChIKey is GAJCVTYVYGFVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c25-19(24-20-23-17-3-1-2-4-18(17)26-20)22-16-7-5-14(6-8-16)13-15-9-11-21-12-10-15/h5-12H,1-4,13H2,(H2,22,23,24,25).
What are the key properties of 1-[4-(pyridin-4-ylmethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
1-[4-(pyridin-4-ylmethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea has a molecular weight of 364.47 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(pyridin-4-ylmethyl)phenyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 166183768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).