1-(3,5-dichloro-2-pyridinyl)-3-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]urea

C22H25Cl2N5O2S — CID 142493572

IUPAC1-(3,5-dichloro-2-pyridinyl)-3-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]urea
SMILESCSNCC1(c2ccc(N3CCCC(NC(=O)Nc4ncc(Cl)cc4Cl)C3=O)cc2)CC1
InChIInChI=1S/C22H25Cl2N5O2S/c1-32-26-13-22(8-9-22)14-4-6-16(7-5-14)29-10-2-3-18(20(29)30)27-21(31)28-19-17(24)11-15(23)12-25-19/h4-7,11-12,18,26H,2-3,8-10,13H2,1H3,(H2,25,27,28,31)
InChIKeyLRARJSBIDUCSRQ-UHFFFAOYSA-N
MW494.45 g/mol
LogP4.60
Rot. Bonds7

About 1-(3,5-dichloro-2-pyridinyl)-3-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]urea

1-(3,5-dichloro-2-pyridinyl)-3-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]urea (PubChem CID 142493572) has the molecular formula C22H25Cl2N5O2S and a molecular weight of 494.45 g/mol. Its IUPAC name is 1-(3,5-dichloro-2-pyridinyl)-3-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]urea.

Molecular Properties

Compound Name1-(3,5-dichloro-2-pyridinyl)-3-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]urea
PubChem CID142493572
Molecular FormulaC22H25Cl2N5O2S
Molecular Weight494.45 g/mol
Exact Mass493.11
IUPAC Name1-(3,5-dichloro-2-pyridinyl)-3-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]urea
SMILESCSNCC1(c2ccc(N3CCCC(NC(=O)Nc4ncc(Cl)cc4Cl)C3=O)cc2)CC1
InChIInChI=1S/C22H25Cl2N5O2S/c1-32-26-13-22(8-9-22)14-4-6-16(7-5-14)29-10-2-3-18(20(29)30)27-21(31)28-19-17(24)11-15(23)12-25-19/h4-7,11-12,18,26H,2-3,8-10,13H2,1H3,(H2,25,27,28,31)
InChIKeyLRARJSBIDUCSRQ-UHFFFAOYSA-N
XLogP4.60
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.45
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea
CID 142493575
3-amino-1-[4-[1-[(methylsulfanylamino)methyl]cyclopentyl]phenyl]piperidin-2-one
CID 142493578
1-(4-chlorophenyl)-3-[(3R)-1-[4-(3-hydroxy-3-methylpiperidin-1-yl)phenyl]-2-oxopiperidin-3-yl]urea
CID 152909543
1-[(3R)-1-[4-[2-(methylsulfanylamino)-3-pyridinyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 166854887
1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-[(3R,5R)-5-hydroxy-1-[4-[1-(methanesulfonamidomethyl)cyclopropyl]phenyl]-2-oxopiperidin-3-yl]urea
CID 142493553
1-(2-oxo-1-pyridin-3-ylpiperidin-3-yl)-3-phenylurea
CID 166208852
1-ethyl-3-[(3R)-1-(4-methylphenyl)-2-oxopiperidin-3-yl]urea
CID 96566181
(3R)-3-[(3,5-dichloro-2-pyridinyl)amino]-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 124721637
1-[1-[4-(4-fluorophenyl)phenyl]-2-oxopiperidin-3-yl]-3-(4-methylphenyl)urea
CID 163572506
N-[(3S)-1-(2,4-dichlorophenyl)-2-oxopiperidin-3-yl]-1-hydroxycyclopentane-1-carboxamide
CID 164637890
N-(3,5-dichloro-2-pyridinyl)-2-[(3S)-3-methylpiperidin-1-yl]acetamide
CID 8538810
[1-[4-(1-formylcyclobutyl)phenyl]-2-oxopiperidin-3-yl]carbamic acid
CID 137357156

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-2-pyridinyl)-3-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]urea?
The IUPAC name of 1-(3,5-dichloro-2-pyridinyl)-3-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]urea (CID 142493572) is 1-(3,5-dichloro-2-pyridinyl)-3-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]urea.
What is the SMILES notation for 1-(3,5-dichloro-2-pyridinyl)-3-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]urea?
The canonical SMILES for 1-(3,5-dichloro-2-pyridinyl)-3-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]urea is CSNCC1(c2ccc(N3CCCC(NC(=O)Nc4ncc(Cl)cc4Cl)C3=O)cc2)CC1.
What is the InChIKey of 1-(3,5-dichloro-2-pyridinyl)-3-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]urea?
The InChIKey is LRARJSBIDUCSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N5O2S/c1-32-26-13-22(8-9-22)14-4-6-16(7-5-14)29-10-2-3-18(20(29)30)27-21(31)28-19-17(24)11-15(23)12-25-19/h4-7,11-12,18,26H,2-3,8-10,13H2,1H3,(H2,25,27,28,31).
What are the key properties of 1-(3,5-dichloro-2-pyridinyl)-3-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]urea?
1-(3,5-dichloro-2-pyridinyl)-3-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]urea has a molecular weight of 494.45 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-2-pyridinyl)-3-[1-[4-[1-[(methylsulfanylamino)methyl]cyclopropyl]phenyl]-2-oxopiperidin-3-yl]urea is sourced from PubChem (CID 142493572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).