N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide

C16H19N3OS — CID 39546539

IUPACN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)N[C@H]1CCSc2ccccc21
InChIInChI=1S/C16H19N3OS/c1-10-15(11(2)19(3)18-10)16(20)17-13-8-9-21-14-7-5-4-6-12(13)14/h4-7,13H,8-9H2,1-3H3,(H,17,20)/t13-/m0/s1
InChIKeyKEVXSPRVKZFCEY-ZDUSSCGKSA-N
MW301.42 g/mol
LogP3.00
Rot. Bonds2

About N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide

N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide (PubChem CID 39546539) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide
PubChem CID39546539
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC NameN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)N[C@H]1CCSc2ccccc21
InChIInChI=1S/C16H19N3OS/c1-10-15(11(2)19(3)18-10)16(20)17-13-8-9-21-14-7-5-4-6-12(13)14/h4-7,13H,8-9H2,1-3H3,(H,17,20)/t13-/m0/s1
InChIKeyKEVXSPRVKZFCEY-ZDUSSCGKSA-N
XLogP3.00
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 41410768
1-benzyl-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethylpyrazole-4-carboxamide
CID 41198027
1,3,5-trimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazole-4-carboxamide
CID 45148404
2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 62794608
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2,5-dimethylthiophene-3-carboxamide
CID 8893170
N-(3,4-dihydro-2H-thiochromen-4-yl)-3-methylthiophene-2-carboxamide
CID 47106126
2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)-5-methylbenzamide
CID 80958800
1-tert-butyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethylpyrazole-4-carboxamide
CID 71893582
3-(2,6-dichlorophenyl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-5-methyl-1,2-oxazole-4-carboxamide
CID 39547134
3-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylbenzamide
CID 43697769
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-iodobenzamide
CID 51173241
N-(3,4-dihydro-2H-thiochromen-4-yl)-4-oxo-1H-pyridine-3-carboxamide
CID 103336899

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide?
The IUPAC name of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide (CID 39546539) is N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide is Cc1nn(C)c(C)c1C(=O)N[C@H]1CCSc2ccccc21.
What is the InChIKey of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide?
The InChIKey is KEVXSPRVKZFCEY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-10-15(11(2)19(3)18-10)16(20)17-13-8-9-21-14-7-5-4-6-12(13)14/h4-7,13H,8-9H2,1-3H3,(H,17,20)/t13-/m0/s1.
What are the key properties of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide?
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide has a molecular weight of 301.42 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide is sourced from PubChem (CID 39546539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).