4-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C23H23ClN6O3S — CID 47015845

IUPAC4-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)C1CN(C(=O)CSc2nnc(N3CCCC3)n2-c2ccccc2Cl)c2ccccc2O1
InChIInChI=1S/C23H23ClN6O3S/c24-15-7-1-2-8-16(15)30-22(28-11-5-6-12-28)26-27-23(30)34-14-20(31)29-13-19(21(25)32)33-18-10-4-3-9-17(18)29/h1-4,7-10,19H,5-6,11-14H2,(H2,25,32)
InChIKeyNAEUJLSKEUDSQP-UHFFFAOYSA-N
MW499.00 g/mol
LogP2.89
Rot. Bonds6

About 4-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 47015845) has the molecular formula C23H23ClN6O3S and a molecular weight of 499.00 g/mol. Its IUPAC name is 4-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID47015845
Molecular FormulaC23H23ClN6O3S
Molecular Weight499.00 g/mol
Exact Mass498.12
IUPAC Name4-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)C1CN(C(=O)CSc2nnc(N3CCCC3)n2-c2ccccc2Cl)c2ccccc2O1
InChIInChI=1S/C23H23ClN6O3S/c24-15-7-1-2-8-16(15)30-22(28-11-5-6-12-28)26-27-23(30)34-14-20(31)29-13-19(21(25)32)33-18-10-4-3-9-17(18)29/h1-4,7-10,19H,5-6,11-14H2,(H2,25,32)
InChIKeyNAEUJLSKEUDSQP-UHFFFAOYSA-N
XLogP2.89
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.00
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 55846199
ethyl 1-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 27763295
2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 27763320
(4S)-5-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 41083576
(2R)-4-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41488091
N'-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 27763398
2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 24606703
2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
CID 16602173
(2S)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylpropanamide
CID 40660081
2-[[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 27763489
3-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
CID 55482415
1-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 60585096

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 47015845) is 4-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is NC(=O)C1CN(C(=O)CSc2nnc(N3CCCC3)n2-c2ccccc2Cl)c2ccccc2O1.
What is the InChIKey of 4-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is NAEUJLSKEUDSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O3S/c24-15-7-1-2-8-16(15)30-22(28-11-5-6-12-28)26-27-23(30)34-14-20(31)29-13-19(21(25)32)33-18-10-4-3-9-17(18)29/h1-4,7-10,19H,5-6,11-14H2,(H2,25,32).
What are the key properties of 4-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 499.00 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 47015845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).