1-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-3-[4-(4-butyl-6-morpholin-4-ylthiazin-2-yl)phenyl]urea

C38H45N5O3S — CID 90374654

IUPAC1-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-3-[4-(4-butyl-6-morpholin-4-ylthiazin-2-yl)phenyl]urea
SMILESCCCCC1=CN(c2ccc(NC(=O)Nc3ccc(C(=O)N4CCC(Cc5ccccc5)CC4)cc3)cc2)SC(N2CCOCC2)=C1
InChIInChI=1S/C38H45N5O3S/c1-2-3-7-31-27-36(41-22-24-46-25-23-41)47-43(28-31)35-16-14-34(15-17-35)40-38(45)39-33-12-10-32(11-13-33)37(44)42-20-18-30(19-21-42)26-29-8-5-4-6-9-29/h4-6,8-17,27-28,30H,2-3,7,18-26H2,1H3,(H2,39,40,45)
InChIKeyZIEKUYXGHIMDOO-UHFFFAOYSA-N
MW651.88 g/mol
LogP8.14
Rot. Bonds10

About 1-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-3-[4-(4-butyl-6-morpholin-4-ylthiazin-2-yl)phenyl]urea

1-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-3-[4-(4-butyl-6-morpholin-4-ylthiazin-2-yl)phenyl]urea (PubChem CID 90374654) has the molecular formula C38H45N5O3S and a molecular weight of 651.88 g/mol. Its IUPAC name is 1-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-3-[4-(4-butyl-6-morpholin-4-ylthiazin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-3-[4-(4-butyl-6-morpholin-4-ylthiazin-2-yl)phenyl]urea
PubChem CID90374654
Molecular FormulaC38H45N5O3S
Molecular Weight651.88 g/mol
Exact Mass651.32
IUPAC Name1-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-3-[4-(4-butyl-6-morpholin-4-ylthiazin-2-yl)phenyl]urea
SMILESCCCCC1=CN(c2ccc(NC(=O)Nc3ccc(C(=O)N4CCC(Cc5ccccc5)CC4)cc3)cc2)SC(N2CCOCC2)=C1
InChIInChI=1S/C38H45N5O3S/c1-2-3-7-31-27-36(41-22-24-46-25-23-41)47-43(28-31)35-16-14-34(15-17-35)40-38(45)39-33-12-10-32(11-13-33)37(44)42-20-18-30(19-21-42)26-29-8-5-4-6-9-29/h4-6,8-17,27-28,30H,2-3,7,18-26H2,1H3,(H2,39,40,45)
InChIKeyZIEKUYXGHIMDOO-UHFFFAOYSA-N
XLogP8.14
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.88
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-3-[4-(4-butyl-6-morpholin-4-ylthiazin-2-yl)phenyl]urea with MolForge

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Related Compounds

4-[[4-(4-butyl-6-morpholin-4-ylthiazin-2-yl)phenyl]carbamoylamino]-N-(1-methylpiperidin-4-yl)benzamide
CID 90374426
1-[4-[4-[3-(dimethylamino)propyl]-6-morpholin-4-ylthiazin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 90374480
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
(4-benzylpiperidin-1-yl)-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 26590971
(4-benzylpiperidin-1-yl)-(5-morpholin-4-yl-3-pyridinyl)methanone
CID 109228617
N-[4-(4-benzylpiperidin-1-yl)phenyl]butanamide
CID 112985401
1-butyl-3-[4-(morpholine-4-carbonyl)phenyl]thiourea
CID 17283707
1-[4-(4-butyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-phenylurea
CID 141367165
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-propylpiperazine-1-carbonyl)phenyl]urea
CID 166167929
(4-benzylpiperidin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 78791820
(4-benzylpiperidin-1-yl)-[4-(3-hydroxyoxetan-3-yl)phenyl]methanone
CID 164898776
4-(4-benzylpiperidin-1-yl)benzoic acid
CID 22730857

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-3-[4-(4-butyl-6-morpholin-4-ylthiazin-2-yl)phenyl]urea?
The IUPAC name of 1-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-3-[4-(4-butyl-6-morpholin-4-ylthiazin-2-yl)phenyl]urea (CID 90374654) is 1-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-3-[4-(4-butyl-6-morpholin-4-ylthiazin-2-yl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-3-[4-(4-butyl-6-morpholin-4-ylthiazin-2-yl)phenyl]urea?
The canonical SMILES for 1-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-3-[4-(4-butyl-6-morpholin-4-ylthiazin-2-yl)phenyl]urea is CCCCC1=CN(c2ccc(NC(=O)Nc3ccc(C(=O)N4CCC(Cc5ccccc5)CC4)cc3)cc2)SC(N2CCOCC2)=C1.
What is the InChIKey of 1-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-3-[4-(4-butyl-6-morpholin-4-ylthiazin-2-yl)phenyl]urea?
The InChIKey is ZIEKUYXGHIMDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N5O3S/c1-2-3-7-31-27-36(41-22-24-46-25-23-41)47-43(28-31)35-16-14-34(15-17-35)40-38(45)39-33-12-10-32(11-13-33)37(44)42-20-18-30(19-21-42)26-29-8-5-4-6-9-29/h4-6,8-17,27-28,30H,2-3,7,18-26H2,1H3,(H2,39,40,45).
What are the key properties of 1-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-3-[4-(4-butyl-6-morpholin-4-ylthiazin-2-yl)phenyl]urea?
1-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-3-[4-(4-butyl-6-morpholin-4-ylthiazin-2-yl)phenyl]urea has a molecular weight of 651.88 g/mol, XLogP of 8.14, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzylpiperidine-1-carbonyl)phenyl]-3-[4-(4-butyl-6-morpholin-4-ylthiazin-2-yl)phenyl]urea is sourced from PubChem (CID 90374654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).