(3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide

C23H25ClN6O2 — CID 41014952

IUPAC(3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
SMILESNC(=O)N[C@@H](CC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccccc1Cl
InChIInChI=1S/C23H25ClN6O2/c24-18-10-4-3-9-17(18)19(27-23(25)32)14-21(31)26-16-8-6-7-15(13-16)22-29-28-20-11-2-1-5-12-30(20)22/h3-4,6-10,13,19H,1-2,5,11-12,14H2,(H,26,31)(H3,25,27,32)/t19-/m0/s1
InChIKeySRVMLMGUZZNPKS-IBGZPJMESA-N
MW452.95 g/mol
LogP4.06
Rot. Bonds6

About (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide

(3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide (PubChem CID 41014952) has the molecular formula C23H25ClN6O2 and a molecular weight of 452.95 g/mol. Its IUPAC name is (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide.

Molecular Properties

Compound Name(3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
PubChem CID41014952
Molecular FormulaC23H25ClN6O2
Molecular Weight452.95 g/mol
Exact Mass452.17
IUPAC Name(3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
SMILESNC(=O)N[C@@H](CC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccccc1Cl
InChIInChI=1S/C23H25ClN6O2/c24-18-10-4-3-9-17(18)19(27-23(25)32)14-21(31)26-16-8-6-7-15(13-16)22-29-28-20-11-2-1-5-12-30(20)22/h3-4,6-10,13,19H,1-2,5,11-12,14H2,(H,26,31)(H3,25,27,32)/t19-/m0/s1
InChIKeySRVMLMGUZZNPKS-IBGZPJMESA-N
XLogP4.06
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;hydrochloride
CID 119266721
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 41489286
2-(3,4-dichlorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 7927552
3-(3-chloro-4-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 46691941
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 34855811
(E)-3-(2-chlorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 9365609
2-(2,5-dichlorophenoxy)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 46691858
3-piperidin-4-yl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide
CID 119680975
2-(2-methylpropylsulfonyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 86993479
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]hexanamide
CID 24686603
3-piperidin-3-yl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide;hydrochloride
CID 119680960
2-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pentanamide;hydrochloride
CID 119266737

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
The IUPAC name of (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide (CID 41014952) is (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide.
What is the SMILES notation for (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
The canonical SMILES for (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide is NC(=O)N[C@@H](CC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1)c1ccccc1Cl.
What is the InChIKey of (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
The InChIKey is SRVMLMGUZZNPKS-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25ClN6O2/c24-18-10-4-3-9-17(18)19(27-23(25)32)14-21(31)26-16-8-6-7-15(13-16)22-29-28-20-11-2-1-5-12-30(20)22/h3-4,6-10,13,19H,1-2,5,11-12,14H2,(H,26,31)(H3,25,27,32)/t19-/m0/s1.
What are the key properties of (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide?
(3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide has a molecular weight of 452.95 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(carbamoylamino)-3-(2-chlorophenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide is sourced from PubChem (CID 41014952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).