N-cyclopentyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]-3-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide

C46H63N5O7S — CID 58168568

IUPACN-cyclopentyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]-3-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide
SMILESCc1c(CCOCCC(=O)N(CCCCCc2ccc(O)c3c2OCC(=O)N3)C2CCCC2)cccc1CN1CCC2(CC1)CN(C(=O)c1csc(C(C)C)n1)CCO2
InChIInChI=1S/C46H63N5O7S/c1-32(2)44-47-38(30-59-44)45(55)50-24-27-58-46(31-50)19-22-49(23-20-46)28-36-12-9-11-34(33(36)3)17-25-56-26-18-41(54)51(37-13-6-7-14-37)21-8-4-5-10-35-15-16-39(52)42-43(35)57-29-40(53)48-42/h9,11-12,15-16,30,32,37,52H,4-8,10,13-14,17-29,31H2,1-3H3,(H,48,53)
InChIKeyMTQYOEVGZXPPDA-UHFFFAOYSA-N
MW830.10 g/mol
LogP7.25
Rot. Bonds17

About N-cyclopentyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]-3-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide

N-cyclopentyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]-3-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide (PubChem CID 58168568) has the molecular formula C46H63N5O7S and a molecular weight of 830.10 g/mol. Its IUPAC name is N-cyclopentyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]-3-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide.

Molecular Properties

Compound NameN-cyclopentyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]-3-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide
PubChem CID58168568
Molecular FormulaC46H63N5O7S
Molecular Weight830.10 g/mol
Exact Mass829.44
IUPAC NameN-cyclopentyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]-3-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide
SMILESCc1c(CCOCCC(=O)N(CCCCCc2ccc(O)c3c2OCC(=O)N3)C2CCCC2)cccc1CN1CCC2(CC1)CN(C(=O)c1csc(C(C)C)n1)CCO2
InChIInChI=1S/C46H63N5O7S/c1-32(2)44-47-38(30-59-44)45(55)50-24-27-58-46(31-50)19-22-49(23-20-46)28-36-12-9-11-34(33(36)3)17-25-56-26-18-41(54)51(37-13-6-7-14-37)21-8-4-5-10-35-15-16-39(52)42-43(35)57-29-40(53)48-42/h9,11-12,15-16,30,32,37,52H,4-8,10,13-14,17-29,31H2,1-3H3,(H,48,53)
InChIKeyMTQYOEVGZXPPDA-UHFFFAOYSA-N
XLogP7.25
TPSA133.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.10
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-cyclopentyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]-3-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]-3-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide?
The IUPAC name of N-cyclopentyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]-3-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide (CID 58168568) is N-cyclopentyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]-3-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide.
What is the SMILES notation for N-cyclopentyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]-3-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide?
The canonical SMILES for N-cyclopentyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]-3-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide is Cc1c(CCOCCC(=O)N(CCCCCc2ccc(O)c3c2OCC(=O)N3)C2CCCC2)cccc1CN1CCC2(CC1)CN(C(=O)c1csc(C(C)C)n1)CCO2.
What is the InChIKey of N-cyclopentyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]-3-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide?
The InChIKey is MTQYOEVGZXPPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H63N5O7S/c1-32(2)44-47-38(30-59-44)45(55)50-24-27-58-46(31-50)19-22-49(23-20-46)28-36-12-9-11-34(33(36)3)17-25-56-26-18-41(54)51(37-13-6-7-14-37)21-8-4-5-10-35-15-16-39(52)42-43(35)57-29-40(53)48-42/h9,11-12,15-16,30,32,37,52H,4-8,10,13-14,17-29,31H2,1-3H3,(H,48,53).
What are the key properties of N-cyclopentyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]-3-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide?
N-cyclopentyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]-3-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide has a molecular weight of 830.10 g/mol, XLogP of 7.25, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-N-[5-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)pentyl]-3-[2-[2-methyl-3-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethoxy]propanamide is sourced from PubChem (CID 58168568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).