(2S)-1-[5-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]pentanoyl]pyrrolidine-2-carboxamide

C21H29N5O3 — CID 90654703

IUPAC(2S)-1-[5-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]pentanoyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)CCCCN1CCN(c2noc3ccccc23)CC1
InChIInChI=1S/C21H29N5O3/c22-20(28)17-7-5-11-26(17)19(27)9-3-4-10-24-12-14-25(15-13-24)21-16-6-1-2-8-18(16)29-23-21/h1-2,6,8,17H,3-5,7,9-15H2,(H2,22,28)/t17-/m0/s1
InChIKeyYBZYAQDLPZJQMJ-KRWDZBQOSA-N
MW399.50 g/mol
LogP1.60
Rot. Bonds7

About (2S)-1-[5-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]pentanoyl]pyrrolidine-2-carboxamide

(2S)-1-[5-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]pentanoyl]pyrrolidine-2-carboxamide (PubChem CID 90654703) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is (2S)-1-[5-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]pentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[5-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]pentanoyl]pyrrolidine-2-carboxamide
PubChem CID90654703
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name(2S)-1-[5-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]pentanoyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)CCCCN1CCN(c2noc3ccccc23)CC1
InChIInChI=1S/C21H29N5O3/c22-20(28)17-7-5-11-26(17)19(27)9-3-4-10-24-12-14-25(15-13-24)21-16-6-1-2-8-18(16)29-23-21/h1-2,6,8,17H,3-5,7,9-15H2,(H2,22,28)/t17-/m0/s1
InChIKeyYBZYAQDLPZJQMJ-KRWDZBQOSA-N
XLogP1.60
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]pentanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[5-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]pentanoyl]pyrrolidine-2-carboxamide (CID 90654703) is (2S)-1-[5-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]pentanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[5-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]pentanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[5-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]pentanoyl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1C(=O)CCCCN1CCN(c2noc3ccccc23)CC1.
What is the InChIKey of (2S)-1-[5-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]pentanoyl]pyrrolidine-2-carboxamide?
The InChIKey is YBZYAQDLPZJQMJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29N5O3/c22-20(28)17-7-5-11-26(17)19(27)9-3-4-10-24-12-14-25(15-13-24)21-16-6-1-2-8-18(16)29-23-21/h1-2,6,8,17H,3-5,7,9-15H2,(H2,22,28)/t17-/m0/s1.
What are the key properties of (2S)-1-[5-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]pentanoyl]pyrrolidine-2-carboxamide?
(2S)-1-[5-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]pentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]pentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90654703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).