N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide

C23H21ClN4O3S — CID 91637041

IUPACN-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
SMILESO=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NCCc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C23H21ClN4O3S/c24-15-7-5-14(6-8-15)19-13-32-21(26-19)11-12-25-20(29)10-9-18-23(31)27-17-4-2-1-3-16(17)22(30)28-18/h1-8,13,18H,9-12H2,(H,25,29)(H,27,31)(H,28,30)/t18-/m0/s1
InChIKeyFFUGQQKACINYGS-SFHVURJKSA-N
MW468.97 g/mol
LogP3.65
Rot. Bonds7

About N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide

N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide (PubChem CID 91637041) has the molecular formula C23H21ClN4O3S and a molecular weight of 468.97 g/mol. Its IUPAC name is N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound NameN-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
PubChem CID91637041
Molecular FormulaC23H21ClN4O3S
Molecular Weight468.97 g/mol
Exact Mass468.10
IUPAC NameN-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
SMILESO=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NCCc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C23H21ClN4O3S/c24-15-7-5-14(6-8-15)19-13-32-21(26-19)11-12-25-20(29)10-9-18-23(31)27-17-4-2-1-3-16(17)22(30)28-18/h1-8,13,18H,9-12H2,(H,25,29)(H,27,31)(H,28,30)/t18-/m0/s1
InChIKeyFFUGQQKACINYGS-SFHVURJKSA-N
XLogP3.65
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.97
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
The IUPAC name of N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide (CID 91637041) is N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide.
What is the SMILES notation for N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
The canonical SMILES for N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide is O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)NCCc1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
The InChIKey is FFUGQQKACINYGS-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21ClN4O3S/c24-15-7-5-14(6-8-15)19-13-32-21(26-19)11-12-25-20(29)10-9-18-23(31)27-17-4-2-1-3-16(17)22(30)28-18/h1-8,13,18H,9-12H2,(H,25,29)(H,27,31)(H,28,30)/t18-/m0/s1.
What are the key properties of N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide?
N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide has a molecular weight of 468.97 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]ethyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 91637041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).