1-[6-[(3-hydroxypropylamino)methyl]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea

C18H20N6O2S — CID 18771665

IUPAC1-[6-[(3-hydroxypropylamino)methyl]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
SMILESO=C(Nc1cccc(CNCCCO)n1)Nc1csc(-c2ccncc2)n1
InChIInChI=1S/C18H20N6O2S/c25-10-2-7-20-11-14-3-1-4-15(21-14)23-18(26)24-16-12-27-17(22-16)13-5-8-19-9-6-13/h1,3-6,8-9,12,20,25H,2,7,10-11H2,(H2,21,23,24,26)
InChIKeyQRKSGQJNYNRMBR-UHFFFAOYSA-N
MW384.47 g/mol
LogP2.72
Rot. Bonds8

About 1-[6-[(3-hydroxypropylamino)methyl]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea

1-[6-[(3-hydroxypropylamino)methyl]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea (PubChem CID 18771665) has the molecular formula C18H20N6O2S and a molecular weight of 384.47 g/mol. Its IUPAC name is 1-[6-[(3-hydroxypropylamino)methyl]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[6-[(3-hydroxypropylamino)methyl]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
PubChem CID18771665
Molecular FormulaC18H20N6O2S
Molecular Weight384.47 g/mol
Exact Mass384.14
IUPAC Name1-[6-[(3-hydroxypropylamino)methyl]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
SMILESO=C(Nc1cccc(CNCCCO)n1)Nc1csc(-c2ccncc2)n1
InChIInChI=1S/C18H20N6O2S/c25-10-2-7-20-11-14-3-1-4-15(21-14)23-18(26)24-16-12-27-17(22-16)13-5-8-19-9-6-13/h1,3-6,8-9,12,20,25H,2,7,10-11H2,(H2,21,23,24,26)
InChIKeyQRKSGQJNYNRMBR-UHFFFAOYSA-N
XLogP2.72
TPSA112.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(6-methyl-2-pyridinyl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
CID 18771694
1-(6-bromo-2-pyridinyl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
CID 23109079
1-[6-[[4-(2-hydroxyethylamino)piperidin-1-yl]methyl]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
CID 18772153
1-[6-(azepan-1-ylmethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea;hydrochloride
CID 69410895
1-[6-(1,3-oxazinan-3-ylmethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
CID 59922335
1-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
CID 18772005
1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-3-[6-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]-2-pyridinyl]urea
CID 18771874
1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-3-(6-pyrrolidin-1-yl-2-pyridinyl)urea
CID 10133503
1-(2-pyridin-4-yl-1,3-thiazol-4-yl)-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
CID 58824760
methane;1-[6-(4-pyridin-2-ylpiperazin-1-yl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
CID 159301602
1-(4-methyl-1,3-thiazol-2-yl)-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
CID 59922340
N,N-diethyl-1-[[6-[(2-pyridin-4-yl-1,3-thiazol-4-yl)carbamoylamino]-2-pyridinyl]methyl]piperidine-3-carboxamide
CID 18771721

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3-hydroxypropylamino)methyl]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[6-[(3-hydroxypropylamino)methyl]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea (CID 18771665) is 1-[6-[(3-hydroxypropylamino)methyl]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[6-[(3-hydroxypropylamino)methyl]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[6-[(3-hydroxypropylamino)methyl]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea is O=C(Nc1cccc(CNCCCO)n1)Nc1csc(-c2ccncc2)n1.
What is the InChIKey of 1-[6-[(3-hydroxypropylamino)methyl]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea?
The InChIKey is QRKSGQJNYNRMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2S/c25-10-2-7-20-11-14-3-1-4-15(21-14)23-18(26)24-16-12-27-17(22-16)13-5-8-19-9-6-13/h1,3-6,8-9,12,20,25H,2,7,10-11H2,(H2,21,23,24,26).
What are the key properties of 1-[6-[(3-hydroxypropylamino)methyl]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea?
1-[6-[(3-hydroxypropylamino)methyl]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea has a molecular weight of 384.47 g/mol, XLogP of 2.72, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3-hydroxypropylamino)methyl]-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 18771665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).