(2R)-1-[(2S)-2-[4-(5-chloro-1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(cyclopentylmethyl)-3-(methylamino)propan-1-one

C22H34ClN5O2S — CID 142864592

IUPAC(2R)-1-[(2S)-2-[4-(5-chloro-1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(cyclopentylmethyl)-3-(methylamino)propan-1-one
SMILESCNC[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)N1CCN(c2ncc(Cl)s2)CC1
InChIInChI=1S/C22H34ClN5O2S/c1-24-14-17(13-16-5-2-3-6-16)20(29)28-8-4-7-18(28)21(30)26-9-11-27(12-10-26)22-25-15-19(23)31-22/h15-18,24H,2-14H2,1H3/t17-,18+/m1/s1
InChIKeyURHYQGOMQRPIDJ-MSOLQXFVSA-N
MW468.07 g/mol
LogP2.85
Rot. Bonds7

About (2R)-1-[(2S)-2-[4-(5-chloro-1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(cyclopentylmethyl)-3-(methylamino)propan-1-one

(2R)-1-[(2S)-2-[4-(5-chloro-1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(cyclopentylmethyl)-3-(methylamino)propan-1-one (PubChem CID 142864592) has the molecular formula C22H34ClN5O2S and a molecular weight of 468.07 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[4-(5-chloro-1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(cyclopentylmethyl)-3-(methylamino)propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-[4-(5-chloro-1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(cyclopentylmethyl)-3-(methylamino)propan-1-one
PubChem CID142864592
Molecular FormulaC22H34ClN5O2S
Molecular Weight468.07 g/mol
Exact Mass467.21
IUPAC Name(2R)-1-[(2S)-2-[4-(5-chloro-1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(cyclopentylmethyl)-3-(methylamino)propan-1-one
SMILESCNC[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)N1CCN(c2ncc(Cl)s2)CC1
InChIInChI=1S/C22H34ClN5O2S/c1-24-14-17(13-16-5-2-3-6-16)20(29)28-8-4-7-18(28)21(30)26-9-11-27(12-10-26)22-25-15-19(23)31-22/h15-18,24H,2-14H2,1H3/t17-,18+/m1/s1
InChIKeyURHYQGOMQRPIDJ-MSOLQXFVSA-N
XLogP2.85
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.07
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[(2S)-2-[4-(5-chloro-1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(cyclopentylmethyl)-3-(methylamino)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[4-(5-chloro-1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(cyclopentylmethyl)-3-(methylamino)propan-1-one?
The IUPAC name of (2R)-1-[(2S)-2-[4-(5-chloro-1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(cyclopentylmethyl)-3-(methylamino)propan-1-one (CID 142864592) is (2R)-1-[(2S)-2-[4-(5-chloro-1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(cyclopentylmethyl)-3-(methylamino)propan-1-one.
What is the SMILES notation for (2R)-1-[(2S)-2-[4-(5-chloro-1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(cyclopentylmethyl)-3-(methylamino)propan-1-one?
The canonical SMILES for (2R)-1-[(2S)-2-[4-(5-chloro-1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(cyclopentylmethyl)-3-(methylamino)propan-1-one is CNC[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)N1CCN(c2ncc(Cl)s2)CC1.
What is the InChIKey of (2R)-1-[(2S)-2-[4-(5-chloro-1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(cyclopentylmethyl)-3-(methylamino)propan-1-one?
The InChIKey is URHYQGOMQRPIDJ-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H34ClN5O2S/c1-24-14-17(13-16-5-2-3-6-16)20(29)28-8-4-7-18(28)21(30)26-9-11-27(12-10-26)22-25-15-19(23)31-22/h15-18,24H,2-14H2,1H3/t17-,18+/m1/s1.
What are the key properties of (2R)-1-[(2S)-2-[4-(5-chloro-1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(cyclopentylmethyl)-3-(methylamino)propan-1-one?
(2R)-1-[(2S)-2-[4-(5-chloro-1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(cyclopentylmethyl)-3-(methylamino)propan-1-one has a molecular weight of 468.07 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-[4-(5-chloro-1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-1-yl]-2-(cyclopentylmethyl)-3-(methylamino)propan-1-one is sourced from PubChem (CID 142864592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).