(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(5-methyl-1-pyridin-4-ylpyrazol-4-yl)methanone

C20H19ClN4OS — CID 119033625

IUPAC(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(5-methyl-1-pyridin-4-ylpyrazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCC(C)Sc3ccc(Cl)cc32)cnn1-c1ccncc1
InChIInChI=1S/C20H19ClN4OS/c1-13-7-10-24(18-11-15(21)3-4-19(18)27-13)20(26)17-12-23-25(14(17)2)16-5-8-22-9-6-16/h3-6,8-9,11-13H,7,10H2,1-2H3
InChIKeyLLDULYHLFSHGRG-UHFFFAOYSA-N
MW398.92 g/mol
LogP4.76
Rot. Bonds2

About (7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(5-methyl-1-pyridin-4-ylpyrazol-4-yl)methanone

(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(5-methyl-1-pyridin-4-ylpyrazol-4-yl)methanone (PubChem CID 119033625) has the molecular formula C20H19ClN4OS and a molecular weight of 398.92 g/mol. Its IUPAC name is (7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(5-methyl-1-pyridin-4-ylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(5-methyl-1-pyridin-4-ylpyrazol-4-yl)methanone
PubChem CID119033625
Molecular FormulaC20H19ClN4OS
Molecular Weight398.92 g/mol
Exact Mass398.10
IUPAC Name(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(5-methyl-1-pyridin-4-ylpyrazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCC(C)Sc3ccc(Cl)cc32)cnn1-c1ccncc1
InChIInChI=1S/C20H19ClN4OS/c1-13-7-10-24(18-11-15(21)3-4-19(18)27-13)20(26)17-12-23-25(14(17)2)16-5-8-22-9-6-16/h3-6,8-9,11-13H,7,10H2,1-2H3
InChIKeyLLDULYHLFSHGRG-UHFFFAOYSA-N
XLogP4.76
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(5-methyl-1-pyridin-4-ylpyrazol-4-yl)methanone?
The IUPAC name of (7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(5-methyl-1-pyridin-4-ylpyrazol-4-yl)methanone (CID 119033625) is (7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(5-methyl-1-pyridin-4-ylpyrazol-4-yl)methanone.
What is the SMILES notation for (7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(5-methyl-1-pyridin-4-ylpyrazol-4-yl)methanone?
The canonical SMILES for (7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(5-methyl-1-pyridin-4-ylpyrazol-4-yl)methanone is Cc1c(C(=O)N2CCC(C)Sc3ccc(Cl)cc32)cnn1-c1ccncc1.
What is the InChIKey of (7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(5-methyl-1-pyridin-4-ylpyrazol-4-yl)methanone?
The InChIKey is LLDULYHLFSHGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4OS/c1-13-7-10-24(18-11-15(21)3-4-19(18)27-13)20(26)17-12-23-25(14(17)2)16-5-8-22-9-6-16/h3-6,8-9,11-13H,7,10H2,1-2H3.
What are the key properties of (7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(5-methyl-1-pyridin-4-ylpyrazol-4-yl)methanone?
(7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(5-methyl-1-pyridin-4-ylpyrazol-4-yl)methanone has a molecular weight of 398.92 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(5-methyl-1-pyridin-4-ylpyrazol-4-yl)methanone is sourced from PubChem (CID 119033625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).