N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-3-[4-(sulfanylmethoxy)phenyl]propanamide

C28H35N5O2S — CID 87909169

IUPACN-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-3-[4-(sulfanylmethoxy)phenyl]propanamide
SMILESCc1nc(N2CCC(N3CCCC3)CC2)nc2ccc(NC(=O)CCc3ccc(OCS)cc3)cc12
InChIInChI=1S/C28H35N5O2S/c1-20-25-18-22(30-27(34)11-6-21-4-8-24(9-5-21)35-19-36)7-10-26(25)31-28(29-20)33-16-12-23(13-17-33)32-14-2-3-15-32/h4-5,7-10,18,23,36H,2-3,6,11-17,19H2,1H3,(H,30,34)
InChIKeyWMYISLSUJSJLBN-UHFFFAOYSA-N
MW505.69 g/mol
LogP4.84
Rot. Bonds8

About N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-3-[4-(sulfanylmethoxy)phenyl]propanamide

N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-3-[4-(sulfanylmethoxy)phenyl]propanamide (PubChem CID 87909169) has the molecular formula C28H35N5O2S and a molecular weight of 505.69 g/mol. Its IUPAC name is N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-3-[4-(sulfanylmethoxy)phenyl]propanamide.

Molecular Properties

Compound NameN-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-3-[4-(sulfanylmethoxy)phenyl]propanamide
PubChem CID87909169
Molecular FormulaC28H35N5O2S
Molecular Weight505.69 g/mol
Exact Mass505.25
IUPAC NameN-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-3-[4-(sulfanylmethoxy)phenyl]propanamide
SMILESCc1nc(N2CCC(N3CCCC3)CC2)nc2ccc(NC(=O)CCc3ccc(OCS)cc3)cc12
InChIInChI=1S/C28H35N5O2S/c1-20-25-18-22(30-27(34)11-6-21-4-8-24(9-5-21)35-19-36)7-10-26(25)31-28(29-20)33-16-12-23(13-17-33)32-14-2-3-15-32/h4-5,7-10,18,23,36H,2-3,6,11-17,19H2,1H3,(H,30,34)
InChIKeyWMYISLSUJSJLBN-UHFFFAOYSA-N
XLogP4.84
TPSA70.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.69
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-methyl-2-(4-piperidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 11713436
N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]-3-[4-[(trifluoro-λ4-sulfanyl)methoxy]phenyl]propanamide
CID 140504102
[bis(fluorosulfanyl)-[4-[2-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]amino]-2-oxoethoxy]phenoxy]methyl] thiohypofluorite
CID 87909145
O-[4-[3-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]amino]-3-oxopropyl]phenyl] methanethioate
CID 87909181
N-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-methylquinazolin-6-yl]-2-(4-methylphenoxy)acetamide
CID 11712289
N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylquinazolin-6-yl]-2-[4-[(trifluoro-λ4-sulfanyl)methoxy]phenoxy]acetamide
CID 140504111
[bis(fluorosulfanyl)-[4-[2-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]amino]-2-oxoethoxy]phenoxy]methyl] thiohypofluorite
CID 87909139
N-[4-methyl-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide;N-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 87952789
3-(4-chlorophenyl)-N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpyrido[3,2-d]pyrimidin-6-yl]propanamide;3-(4-chlorophenyl)-N-[4-methyl-2-(4-methyl-1,4-diazepan-1-yl)pyrido[3,2-d]pyrimidin-6-yl]propanamide;3-(4-chlorophenyl)-N-[4-methyl-2-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]propanamide;3-(4-chlorophenyl)-N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrido[3,2-d]pyrimidin-6-yl]propanamide
CID 173201711
4-[1-(6-ethoxy-4-methylquinazolin-2-yl)azepan-4-yl]thiomorpholine
CID 118758928
4-amino-N-(4-ethoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 53336252
6-ethoxy-2-[4-[4-(2-methoxyethoxy)piperidin-1-yl]azepan-1-yl]-4-methylquinazoline
CID 45168993

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-3-[4-(sulfanylmethoxy)phenyl]propanamide?
The IUPAC name of N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-3-[4-(sulfanylmethoxy)phenyl]propanamide (CID 87909169) is N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-3-[4-(sulfanylmethoxy)phenyl]propanamide.
What is the SMILES notation for N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-3-[4-(sulfanylmethoxy)phenyl]propanamide?
The canonical SMILES for N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-3-[4-(sulfanylmethoxy)phenyl]propanamide is Cc1nc(N2CCC(N3CCCC3)CC2)nc2ccc(NC(=O)CCc3ccc(OCS)cc3)cc12.
What is the InChIKey of N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-3-[4-(sulfanylmethoxy)phenyl]propanamide?
The InChIKey is WMYISLSUJSJLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2S/c1-20-25-18-22(30-27(34)11-6-21-4-8-24(9-5-21)35-19-36)7-10-26(25)31-28(29-20)33-16-12-23(13-17-33)32-14-2-3-15-32/h4-5,7-10,18,23,36H,2-3,6,11-17,19H2,1H3,(H,30,34).
What are the key properties of N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-3-[4-(sulfanylmethoxy)phenyl]propanamide?
N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-3-[4-(sulfanylmethoxy)phenyl]propanamide has a molecular weight of 505.69 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-3-[4-(sulfanylmethoxy)phenyl]propanamide is sourced from PubChem (CID 87909169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).