1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylethanone

C30H34ClN5O3S — CID 3979348

IUPAC1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylethanone
SMILESO=C(CSc1nc(Cl)cc(N2CCC3(CC2)OCCO3)n1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H34ClN5O3S/c31-25-21-26(34-13-11-30(12-14-34)38-19-20-39-30)33-29(32-25)40-22-27(37)35-15-17-36(18-16-35)28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-10,21,28H,11-20,22H2
InChIKeyHOZJHAVTRDAQQD-UHFFFAOYSA-N
MW580.15 g/mol
LogP4.50
Rot. Bonds7

About 1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylethanone

1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylethanone (PubChem CID 3979348) has the molecular formula C30H34ClN5O3S and a molecular weight of 580.15 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylethanone
PubChem CID3979348
Molecular FormulaC30H34ClN5O3S
Molecular Weight580.15 g/mol
Exact Mass579.21
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylethanone
SMILESO=C(CSc1nc(Cl)cc(N2CCC3(CC2)OCCO3)n1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H34ClN5O3S/c31-25-21-26(34-13-11-30(12-14-34)38-19-20-39-30)33-29(32-25)40-22-27(37)35-15-17-36(18-16-35)28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-10,21,28H,11-20,22H2
InChIKeyHOZJHAVTRDAQQD-UHFFFAOYSA-N
XLogP4.50
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.15
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylethanone with MolForge

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Related Compounds

2-[4-chloro-6-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 3693337
4-[2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
CID 42662810
1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylethanone
CID 42662762
1-(4-acetylpiperazin-1-yl)-2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanylethanone
CID 42753909
2-[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 42764033
[4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 3550608
4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(3,3-diphenylpropyl)benzamide
CID 3678515
2-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)sulfanyl-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 42753897
2-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 811931
[4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-piperidin-1-ylmethanone
CID 1055637
[4-[[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylmethyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 1055665
1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 5031890

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylethanone?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylethanone (CID 3979348) is 1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylethanone?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylethanone is O=C(CSc1nc(Cl)cc(N2CCC3(CC2)OCCO3)n1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylethanone?
The InChIKey is HOZJHAVTRDAQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O3S/c31-25-21-26(34-13-11-30(12-14-34)38-19-20-39-30)33-29(32-25)40-22-27(37)35-15-17-36(18-16-35)28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-10,21,28H,11-20,22H2.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylethanone?
1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylethanone has a molecular weight of 580.15 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-2-[4-chloro-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)pyrimidin-2-yl]sulfanylethanone is sourced from PubChem (CID 3979348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).