(2S)-N-(3-chloro-4-cyanophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide

C19H24ClN5O2 — CID 30956056

IUPAC(2S)-N-(3-chloro-4-cyanophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1CCN(CC(=O)NC2CC2)CC1
InChIInChI=1S/C19H24ClN5O2/c1-13(19(27)23-16-3-2-14(11-21)17(20)10-16)25-8-6-24(7-9-25)12-18(26)22-15-4-5-15/h2-3,10,13,15H,4-9,12H2,1H3,(H,22,26)(H,23,27)/t13-/m0/s1
InChIKeyTWUHRQSJWFCXRN-ZDUSSCGKSA-N
MW389.89 g/mol
LogP1.43
Rot. Bonds6

About (2S)-N-(3-chloro-4-cyanophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide

(2S)-N-(3-chloro-4-cyanophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide (PubChem CID 30956056) has the molecular formula C19H24ClN5O2 and a molecular weight of 389.89 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-cyanophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-cyanophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide
PubChem CID30956056
Molecular FormulaC19H24ClN5O2
Molecular Weight389.89 g/mol
Exact Mass389.16
IUPAC Name(2S)-N-(3-chloro-4-cyanophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1CCN(CC(=O)NC2CC2)CC1
InChIInChI=1S/C19H24ClN5O2/c1-13(19(27)23-16-3-2-14(11-21)17(20)10-16)25-8-6-24(7-9-25)12-18(26)22-15-4-5-15/h2-3,10,13,15H,4-9,12H2,1H3,(H,22,26)(H,23,27)/t13-/m0/s1
InChIKeyTWUHRQSJWFCXRN-ZDUSSCGKSA-N
XLogP1.43
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.89
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 86908959
(2R)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-(3,5-dichlorophenyl)propanamide
CID 30740405
(2S)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-(4-methylphenyl)propanamide
CID 30739585
N-(3-chloro-4-cyanophenyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]propanamide
CID 111114068
ethyl 4-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 9431235
(2S)-N-(4-bromophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 30998316
(2R)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 30736100
N-(3-chloro-4-cyanophenyl)-2-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]propanamide
CID 127333472
2-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-cyanophenyl)acetamide
CID 2117238
N-(3-chloro-4-cyanophenyl)-2-(2,6-dimethylmorpholin-4-yl)propanamide
CID 46631115
N-(3,4-dichlorophenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide
CID 78842119
N-(4-chloro-2-fluorophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 45281448

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-cyanophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-(3-chloro-4-cyanophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide (CID 30956056) is (2S)-N-(3-chloro-4-cyanophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-cyanophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(3-chloro-4-cyanophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide is C[C@@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1CCN(CC(=O)NC2CC2)CC1.
What is the InChIKey of (2S)-N-(3-chloro-4-cyanophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide?
The InChIKey is TWUHRQSJWFCXRN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H24ClN5O2/c1-13(19(27)23-16-3-2-14(11-21)17(20)10-16)25-8-6-24(7-9-25)12-18(26)22-15-4-5-15/h2-3,10,13,15H,4-9,12H2,1H3,(H,22,26)(H,23,27)/t13-/m0/s1.
What are the key properties of (2S)-N-(3-chloro-4-cyanophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide?
(2S)-N-(3-chloro-4-cyanophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide has a molecular weight of 389.89 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-cyanophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 30956056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).