N-[(2-carbamoyl-3-pyridinyl)methyl]-N-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]-4-methyl-1,3-thiazole-5-carboxamide

C22H22N4O3S — CID 118935428

IUPACN-[(2-carbamoyl-3-pyridinyl)methyl]-N-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc2c(c1)CC[C@H]2N(Cc1cccnc1C(N)=O)C(=O)c1scnc1C
InChIInChI=1S/C22H22N4O3S/c1-13-20(30-12-25-13)22(28)26(11-15-4-3-9-24-19(15)21(23)27)18-8-5-14-10-16(29-2)6-7-17(14)18/h3-4,6-7,9-10,12,18H,5,8,11H2,1-2H3,(H2,23,27)/t18-/m1/s1
InChIKeyLSJXDKSRYFKWDL-GOSISDBHSA-N
MW422.51 g/mol
LogP3.28
Rot. Bonds6

About N-[(2-carbamoyl-3-pyridinyl)methyl]-N-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]-4-methyl-1,3-thiazole-5-carboxamide

N-[(2-carbamoyl-3-pyridinyl)methyl]-N-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 118935428) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[(2-carbamoyl-3-pyridinyl)methyl]-N-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-carbamoyl-3-pyridinyl)methyl]-N-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID118935428
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC NameN-[(2-carbamoyl-3-pyridinyl)methyl]-N-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc2c(c1)CC[C@H]2N(Cc1cccnc1C(N)=O)C(=O)c1scnc1C
InChIInChI=1S/C22H22N4O3S/c1-13-20(30-12-25-13)22(28)26(11-15-4-3-9-24-19(15)21(23)27)18-8-5-14-10-16(29-2)6-7-17(14)18/h3-4,6-7,9-10,12,18H,5,8,11H2,1-2H3,(H2,23,27)/t18-/m1/s1
InChIKeyLSJXDKSRYFKWDL-GOSISDBHSA-N
XLogP3.28
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-amino-2-oxoethyl)-2-methyl-N-(5-methyl-2,3-dihydro-1H-inden-1-yl)pyridine-3-carboxamide
CID 144743750
2-[[benzoyl-[(1R)-5-chloro-6-methoxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]benzamide
CID 118935554
N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-N-[(4-methyl-1,2-thiazol-5-yl)methyl]prop-2-enamide
CID 166423832
3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyridine-2-carbothioamide
CID 63837965
5-methoxy-N-[[2-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-2,3-dihydro-1H-inden-1-amine
CID 138006364
ethyl 2,2-difluoro-2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)acetate
CID 142856006
3-[(3-methoxy-N-methylanilino)methyl]pyridine-2-carboxylic acid
CID 63069373
N-(5-amino-2,3-dihydro-1H-inden-1-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 79740729
2,4-dimethoxy-N-[[3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]benzamide
CID 45225585
6-[[1-[cyclopropyl(methyl)amino]-2,3-dihydro-1H-inden-5-yl]oxy]pyridine-3-carboxamide
CID 66673731
3-[[(3-methoxyphenyl)methyl-methylamino]methyl]pyridine-2-carboximidamide
CID 62894551
6-methoxy-2-pyridin-2-ylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 64647734

Frequently Asked Questions

What is the IUPAC name of N-[(2-carbamoyl-3-pyridinyl)methyl]-N-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(2-carbamoyl-3-pyridinyl)methyl]-N-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]-4-methyl-1,3-thiazole-5-carboxamide (CID 118935428) is N-[(2-carbamoyl-3-pyridinyl)methyl]-N-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(2-carbamoyl-3-pyridinyl)methyl]-N-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(2-carbamoyl-3-pyridinyl)methyl]-N-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]-4-methyl-1,3-thiazole-5-carboxamide is COc1ccc2c(c1)CC[C@H]2N(Cc1cccnc1C(N)=O)C(=O)c1scnc1C.
What is the InChIKey of N-[(2-carbamoyl-3-pyridinyl)methyl]-N-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is LSJXDKSRYFKWDL-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-13-20(30-12-25-13)22(28)26(11-15-4-3-9-24-19(15)21(23)27)18-8-5-14-10-16(29-2)6-7-17(14)18/h3-4,6-7,9-10,12,18H,5,8,11H2,1-2H3,(H2,23,27)/t18-/m1/s1.
What are the key properties of N-[(2-carbamoyl-3-pyridinyl)methyl]-N-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[(2-carbamoyl-3-pyridinyl)methyl]-N-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-carbamoyl-3-pyridinyl)methyl]-N-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118935428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).