2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide

C21H27N3O4S — CID 96558546

IUPAC2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide
SMILESCc1cc(NC(=O)Cc2ccc3c(c2)CCC(C)(C)O3)n([C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C21H27N3O4S/c1-14-10-19(24(23-14)17-7-9-29(26,27)13-17)22-20(25)12-15-4-5-18-16(11-15)6-8-21(2,3)28-18/h4-5,10-11,17H,6-9,12-13H2,1-3H3,(H,22,25)/t17-/m0/s1
InChIKeyZUXLWGOSPHVLQN-KRWDZBQOSA-N
MW417.53 g/mol
LogP2.84
Rot. Bonds4

About 2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide

2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide (PubChem CID 96558546) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide
PubChem CID96558546
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide
SMILESCc1cc(NC(=O)Cc2ccc3c(c2)CCC(C)(C)O3)n([C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C21H27N3O4S/c1-14-10-19(24(23-14)17-7-9-29(26,27)13-17)22-20(25)12-15-4-5-18-16(11-15)6-8-21(2,3)28-18/h4-5,10-11,17H,6-9,12-13H2,1-3H3,(H,22,25)/t17-/m0/s1
InChIKeyZUXLWGOSPHVLQN-KRWDZBQOSA-N
XLogP2.84
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(dibenzylamino)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 75864752
2-(2,4-dichloro-6-methyl-3-pyridinyl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide
CID 39974928
ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate
CID 99976088
2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 60500154
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]-ethylamino]acetamide
CID 55464475
2-cyclohexyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 78805795
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 55560857
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]acetamide
CID 55469758
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 75871107
2-[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 55560320
2-(3,4-difluoro-N-methylanilino)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 86831869
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 55571632

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide?
The IUPAC name of 2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide (CID 96558546) is 2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide.
What is the SMILES notation for 2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide?
The canonical SMILES for 2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide is Cc1cc(NC(=O)Cc2ccc3c(c2)CCC(C)(C)O3)n([C@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide?
The InChIKey is ZUXLWGOSPHVLQN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-14-10-19(24(23-14)17-7-9-29(26,27)13-17)22-20(25)12-15-4-5-18-16(11-15)6-8-21(2,3)28-18/h4-5,10-11,17H,6-9,12-13H2,1-3H3,(H,22,25)/t17-/m0/s1.
What are the key properties of 2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide?
2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide has a molecular weight of 417.53 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide is sourced from PubChem (CID 96558546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).