(5R)-5-[[2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfanylmethyl]-5-methylimidazolidine-2,4-dione

C24H32N4O4S — CID 40927570

IUPAC(5R)-5-[[2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfanylmethyl]-5-methylimidazolidine-2,4-dione
SMILESC[C@@]1(CSc2ccccc2C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)NC(=O)NC1=O
InChIInChI=1S/C24H32N4O4S/c1-24(22(31)25-23(32)26-24)16-33-19-9-5-4-8-18(19)21(30)28-14-10-17(11-15-28)20(29)27-12-6-2-3-7-13-27/h4-5,8-9,17H,2-3,6-7,10-16H2,1H3,(H2,25,26,31,32)/t24-/m0/s1
InChIKeyNGIKHMRZFVONFU-DEOSSOPVSA-N
MW472.61 g/mol
LogP2.63
Rot. Bonds5

About (5R)-5-[[2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfanylmethyl]-5-methylimidazolidine-2,4-dione

(5R)-5-[[2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfanylmethyl]-5-methylimidazolidine-2,4-dione (PubChem CID 40927570) has the molecular formula C24H32N4O4S and a molecular weight of 472.61 g/mol. Its IUPAC name is (5R)-5-[[2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfanylmethyl]-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[[2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfanylmethyl]-5-methylimidazolidine-2,4-dione
PubChem CID40927570
Molecular FormulaC24H32N4O4S
Molecular Weight472.61 g/mol
Exact Mass472.21
IUPAC Name(5R)-5-[[2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfanylmethyl]-5-methylimidazolidine-2,4-dione
SMILESC[C@@]1(CSc2ccccc2C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)NC(=O)NC1=O
InChIInChI=1S/C24H32N4O4S/c1-24(22(31)25-23(32)26-24)16-33-19-9-5-4-8-18(19)21(30)28-14-10-17(11-15-28)20(29)27-12-6-2-3-7-13-27/h4-5,8-9,17H,2-3,6-7,10-16H2,1H3,(H2,25,26,31,32)/t24-/m0/s1
InChIKeyNGIKHMRZFVONFU-DEOSSOPVSA-N
XLogP2.63
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfanylmethyl]-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[[2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfanylmethyl]-5-methylimidazolidine-2,4-dione (CID 40927570) is (5R)-5-[[2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfanylmethyl]-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[[2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfanylmethyl]-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[[2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfanylmethyl]-5-methylimidazolidine-2,4-dione is C[C@@]1(CSc2ccccc2C(=O)N2CCC(C(=O)N3CCCCCC3)CC2)NC(=O)NC1=O.
What is the InChIKey of (5R)-5-[[2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfanylmethyl]-5-methylimidazolidine-2,4-dione?
The InChIKey is NGIKHMRZFVONFU-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H32N4O4S/c1-24(22(31)25-23(32)26-24)16-33-19-9-5-4-8-18(19)21(30)28-14-10-17(11-15-28)20(29)27-12-6-2-3-7-13-27/h4-5,8-9,17H,2-3,6-7,10-16H2,1H3,(H2,25,26,31,32)/t24-/m0/s1.
What are the key properties of (5R)-5-[[2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfanylmethyl]-5-methylimidazolidine-2,4-dione?
(5R)-5-[[2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfanylmethyl]-5-methylimidazolidine-2,4-dione has a molecular weight of 472.61 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[2-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]sulfanylmethyl]-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 40927570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).