N-[4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide

C17H21N7O2S — CID 133108242

IUPACN-[4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide
SMILESO=C(Cc1csc(NC(=O)c2ncccn2)n1)NC1CCC2CNNC2C1
InChIInChI=1S/C17H21N7O2S/c25-14(21-11-3-2-10-8-20-24-13(10)6-11)7-12-9-27-17(22-12)23-16(26)15-18-4-1-5-19-15/h1,4-5,9-11,13,20,24H,2-3,6-8H2,(H,21,25)(H,22,23,26)
InChIKeyKSFOPKRSUGEYMJ-UHFFFAOYSA-N
MW387.47 g/mol
LogP0.49
Rot. Bonds5

About N-[4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide

N-[4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide (PubChem CID 133108242) has the molecular formula C17H21N7O2S and a molecular weight of 387.47 g/mol. Its IUPAC name is N-[4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide
PubChem CID133108242
Molecular FormulaC17H21N7O2S
Molecular Weight387.47 g/mol
Exact Mass387.15
IUPAC NameN-[4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide
SMILESO=C(Cc1csc(NC(=O)c2ncccn2)n1)NC1CCC2CNNC2C1
InChIInChI=1S/C17H21N7O2S/c25-14(21-11-3-2-10-8-20-24-13(10)6-11)7-12-9-27-17(22-12)23-16(26)15-18-4-1-5-19-15/h1,4-5,9-11,13,20,24H,2-3,6-8H2,(H,21,25)(H,22,23,26)
InChIKeyKSFOPKRSUGEYMJ-UHFFFAOYSA-N
XLogP0.49
TPSA120.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide?
The IUPAC name of N-[4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide (CID 133108242) is N-[4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide?
The canonical SMILES for N-[4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide is O=C(Cc1csc(NC(=O)c2ncccn2)n1)NC1CCC2CNNC2C1.
What is the InChIKey of N-[4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide?
The InChIKey is KSFOPKRSUGEYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O2S/c25-14(21-11-3-2-10-8-20-24-13(10)6-11)7-12-9-27-17(22-12)23-16(26)15-18-4-1-5-19-15/h1,4-5,9-11,13,20,24H,2-3,6-8H2,(H,21,25)(H,22,23,26).
What are the key properties of N-[4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide?
N-[4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide has a molecular weight of 387.47 g/mol, XLogP of 0.49, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]pyrimidine-2-carboxamide is sourced from PubChem (CID 133108242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).