N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-[3-(dimethylamino)-2-fluorophenyl]-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide

C27H29FN4O2S — CID 135368454

IUPACN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-[3-(dimethylamino)-2-fluorophenyl]-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide
SMILESCc1nn2c(C(C)C)c(C(=O)N[C@H]3CCOc4ccccc43)sc2c1-c1cccc(N(C)C)c1F
InChIInChI=1S/C27H29FN4O2S/c1-15(2)24-25(26(33)29-19-13-14-34-21-12-7-6-9-17(19)21)35-27-22(16(3)30-32(24)27)18-10-8-11-20(23(18)28)31(4)5/h6-12,15,19H,13-14H2,1-5H3,(H,29,33)/t19-/m0/s1
InChIKeyZTSQUVWORQZIPU-IBGZPJMESA-N
MW492.62 g/mol
LogP5.95
Rot. Bonds5

About N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-[3-(dimethylamino)-2-fluorophenyl]-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide

N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-[3-(dimethylamino)-2-fluorophenyl]-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide (PubChem CID 135368454) has the molecular formula C27H29FN4O2S and a molecular weight of 492.62 g/mol. Its IUPAC name is N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-[3-(dimethylamino)-2-fluorophenyl]-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-[3-(dimethylamino)-2-fluorophenyl]-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide
PubChem CID135368454
Molecular FormulaC27H29FN4O2S
Molecular Weight492.62 g/mol
Exact Mass492.20
IUPAC NameN-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-[3-(dimethylamino)-2-fluorophenyl]-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide
SMILESCc1nn2c(C(C)C)c(C(=O)N[C@H]3CCOc4ccccc43)sc2c1-c1cccc(N(C)C)c1F
InChIInChI=1S/C27H29FN4O2S/c1-15(2)24-25(26(33)29-19-13-14-34-21-12-7-6-9-17(19)21)35-27-22(16(3)30-32(24)27)18-10-8-11-20(23(18)28)31(4)5/h6-12,15,19H,13-14H2,1-5H3,(H,29,33)/t19-/m0/s1
InChIKeyZTSQUVWORQZIPU-IBGZPJMESA-N
XLogP5.95
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-[3-(dimethylamino)-2,4-difluorophenyl]-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide
CID 146663713
7-(3,5-dichloro-4-fluorophenyl)-N-(3,4-dihydro-2H-chromen-4-yl)-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide
CID 142461035
3-(2,6-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyridine-6-carboxamide
CID 153392892
3-(3,5-dichloro-4-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 153468101
N-(2,3-dihydro-1,4-benzoxazin-4-yl)-6-methyl-3-propan-2-yl-7-(2,3,5-trifluorophenyl)pyrazolo[5,1-b][1,3]thiazole-2-carboxamide
CID 163367182
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 8819787
3-(3-chloro-2,6-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide;3-(4-chloro-2,6-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide;3-(5-chloro-2-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide;N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-yl-3-(2,3,6-trifluorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 159053701
3-(2-chloro-6-fluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide;3-(2-chloro-6-fluorophenyl)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide;3-(2-chloro-6-methylphenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide;3-(2-chloro-6-methylphenyl)-2-methyl-7-propan-2-yl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;3-(2-chlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 161426037
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-methylthiophene-2-carboxamide
CID 31284395
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-4,5-dimethyl-3-propan-2-ylfuran-2-carboxamide
CID 155135559
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(4-methylphenyl)thiophene-2-carboxamide
CID 9193206
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 9193152

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-[3-(dimethylamino)-2-fluorophenyl]-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide?
The IUPAC name of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-[3-(dimethylamino)-2-fluorophenyl]-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide (CID 135368454) is N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-[3-(dimethylamino)-2-fluorophenyl]-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide.
What is the SMILES notation for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-[3-(dimethylamino)-2-fluorophenyl]-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide?
The canonical SMILES for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-[3-(dimethylamino)-2-fluorophenyl]-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide is Cc1nn2c(C(C)C)c(C(=O)N[C@H]3CCOc4ccccc43)sc2c1-c1cccc(N(C)C)c1F.
What is the InChIKey of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-[3-(dimethylamino)-2-fluorophenyl]-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide?
The InChIKey is ZTSQUVWORQZIPU-IBGZPJMESA-N. The full InChI is InChI=1S/C27H29FN4O2S/c1-15(2)24-25(26(33)29-19-13-14-34-21-12-7-6-9-17(19)21)35-27-22(16(3)30-32(24)27)18-10-8-11-20(23(18)28)31(4)5/h6-12,15,19H,13-14H2,1-5H3,(H,29,33)/t19-/m0/s1.
What are the key properties of N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-[3-(dimethylamino)-2-fluorophenyl]-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide?
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-[3-(dimethylamino)-2-fluorophenyl]-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide has a molecular weight of 492.62 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-7-[3-(dimethylamino)-2-fluorophenyl]-6-methyl-3-propan-2-ylpyrazolo[5,1-b][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 135368454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).