10-[4-(2-chloro-1,3-thiazol-5-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one

C18H21ClN4O2S — CID 69228828

IUPAC10-[4-(2-chloro-1,3-thiazol-5-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
SMILESCC(CCc1cnc(Cl)s1)NC1CCn2c(=O)[nH]c3cccc(c32)C1O
InChIInChI=1S/C18H21ClN4O2S/c1-10(5-6-11-9-20-17(19)26-11)21-14-7-8-23-15-12(16(14)24)3-2-4-13(15)22-18(23)25/h2-4,9-10,14,16,21,24H,5-8H2,1H3,(H,22,25)
InChIKeyTYKKPLILHMKVEB-UHFFFAOYSA-N
MW392.91 g/mol
LogP2.86
Rot. Bonds5

About 10-[4-(2-chloro-1,3-thiazol-5-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one

10-[4-(2-chloro-1,3-thiazol-5-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one (PubChem CID 69228828) has the molecular formula C18H21ClN4O2S and a molecular weight of 392.91 g/mol. Its IUPAC name is 10-[4-(2-chloro-1,3-thiazol-5-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one.

Molecular Properties

Compound Name10-[4-(2-chloro-1,3-thiazol-5-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
PubChem CID69228828
Molecular FormulaC18H21ClN4O2S
Molecular Weight392.91 g/mol
Exact Mass392.11
IUPAC Name10-[4-(2-chloro-1,3-thiazol-5-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
SMILESCC(CCc1cnc(Cl)s1)NC1CCn2c(=O)[nH]c3cccc(c32)C1O
InChIInChI=1S/C18H21ClN4O2S/c1-10(5-6-11-9-20-17(19)26-11)21-14-7-8-23-15-12(16(14)24)3-2-4-13(15)22-18(23)25/h2-4,9-10,14,16,21,24H,5-8H2,1H3,(H,22,25)
InChIKeyTYKKPLILHMKVEB-UHFFFAOYSA-N
XLogP2.86
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 10-[4-(2-chloro-1,3-thiazol-5-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[4-(2-chloro-1,3-thiazol-5-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The IUPAC name of 10-[4-(2-chloro-1,3-thiazol-5-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one (CID 69228828) is 10-[4-(2-chloro-1,3-thiazol-5-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one.
What is the SMILES notation for 10-[4-(2-chloro-1,3-thiazol-5-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The canonical SMILES for 10-[4-(2-chloro-1,3-thiazol-5-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one is CC(CCc1cnc(Cl)s1)NC1CCn2c(=O)[nH]c3cccc(c32)C1O.
What is the InChIKey of 10-[4-(2-chloro-1,3-thiazol-5-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The InChIKey is TYKKPLILHMKVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2S/c1-10(5-6-11-9-20-17(19)26-11)21-14-7-8-23-15-12(16(14)24)3-2-4-13(15)22-18(23)25/h2-4,9-10,14,16,21,24H,5-8H2,1H3,(H,22,25).
What are the key properties of 10-[4-(2-chloro-1,3-thiazol-5-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
10-[4-(2-chloro-1,3-thiazol-5-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one has a molecular weight of 392.91 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(2-chloro-1,3-thiazol-5-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one is sourced from PubChem (CID 69228828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).