tert-butyl N-[5-[4-[4-(dimethylaminosulfanyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfanyl-2-pyridinyl]carbamate;ethane

C27H39N5O2S2 — CID 144584356

IUPACtert-butyl N-[5-[4-[4-(dimethylaminosulfanyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfanyl-2-pyridinyl]carbamate;ethane
SMILESCC.CC#CC1CN(Sc2ccc(NC(=O)OC(C)(C)C)nc2)CCN1c1ccc(SN(C)C)cc1
InChIInChI=1S/C25H33N5O2S2.C2H6/c1-7-8-20-18-29(15-16-30(20)19-9-11-21(12-10-19)33-28(5)6)34-22-13-14-23(26-17-22)27-24(31)32-25(2,3)4;1-2/h9-14,17,20H,15-16,18H2,1-6H3,(H,26,27,31);1-2H3
InChIKeyRQHSISMCMLZYPL-UHFFFAOYSA-N
MW529.78 g/mol
LogP6.24
Rot. Bonds6

About tert-butyl N-[5-[4-[4-(dimethylaminosulfanyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfanyl-2-pyridinyl]carbamate;ethane

tert-butyl N-[5-[4-[4-(dimethylaminosulfanyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfanyl-2-pyridinyl]carbamate;ethane (PubChem CID 144584356) has the molecular formula C27H39N5O2S2 and a molecular weight of 529.78 g/mol. Its IUPAC name is tert-butyl N-[5-[4-[4-(dimethylaminosulfanyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfanyl-2-pyridinyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[5-[4-[4-(dimethylaminosulfanyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfanyl-2-pyridinyl]carbamate;ethane
PubChem CID144584356
Molecular FormulaC27H39N5O2S2
Molecular Weight529.78 g/mol
Exact Mass529.25
IUPAC Nametert-butyl N-[5-[4-[4-(dimethylaminosulfanyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfanyl-2-pyridinyl]carbamate;ethane
SMILESCC.CC#CC1CN(Sc2ccc(NC(=O)OC(C)(C)C)nc2)CCN1c1ccc(SN(C)C)cc1
InChIInChI=1S/C25H33N5O2S2.C2H6/c1-7-8-20-18-29(15-16-30(20)19-9-11-21(12-10-19)33-28(5)6)34-22-13-14-23(26-17-22)27-24(31)32-25(2,3)4;1-2/h9-14,17,20H,15-16,18H2,1-6H3,(H,26,27,31);1-2H3
InChIKeyRQHSISMCMLZYPL-UHFFFAOYSA-N
XLogP6.24
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.78
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-[4-[4-(dimethylaminosulfanyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfanyl-2-pyridinyl]carbamate;ethane with MolForge

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Related Compounds

tert-butyl N-[5-[3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-hydroxy-3-methoxypropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamate
CID 123905699
5-[4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfanylpyridin-2-amine
CID 144584330
tert-butyl N-[5-[(3S)-4-[4-(3-azido-1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonyl-2-pyridinyl]carbamate
CID 90065428
tert-butyl N-[5-(2-ethylpiperidin-1-yl)-2-pyridinyl]carbamate
CID 113030719
tert-butyl N-(5-prop-1-ynyl-2-pyridinyl)carbamate
CID 174419990
tert-butyl N-[5-[(3S)-4-[3-chloro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-3-prop-1-ynylpiperazin-1-yl]sulfonyl-2-pyridinyl]carbamate
CID 149433294
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazin-2-yl]carbamate
CID 11012344
tert-butyl N-(5-cyclopropyl-2-pyridinyl)carbamate;formic acid
CID 145262519
tert-butyl N-[5-[(1-methylpiperidin-4-yl)methylamino]-2-pyridinyl]carbamate
CID 107243097
tert-butyl (1R)-5-(6-methoxycarbonyl-3-pyridinyl)-2,5-diazabicyclo[4.2.0]octane-2-carboxylate
CID 176817106
tert-butyl N-[5-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]carbamate
CID 66694551
tert-butyl N-[5-[(1-methylpiperidin-3-yl)amino]-2-pyridinyl]carbamate
CID 107243155

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[4-[4-(dimethylaminosulfanyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfanyl-2-pyridinyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[5-[4-[4-(dimethylaminosulfanyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfanyl-2-pyridinyl]carbamate;ethane (CID 144584356) is tert-butyl N-[5-[4-[4-(dimethylaminosulfanyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfanyl-2-pyridinyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[5-[4-[4-(dimethylaminosulfanyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfanyl-2-pyridinyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[5-[4-[4-(dimethylaminosulfanyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfanyl-2-pyridinyl]carbamate;ethane is CC.CC#CC1CN(Sc2ccc(NC(=O)OC(C)(C)C)nc2)CCN1c1ccc(SN(C)C)cc1.
What is the InChIKey of tert-butyl N-[5-[4-[4-(dimethylaminosulfanyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfanyl-2-pyridinyl]carbamate;ethane?
The InChIKey is RQHSISMCMLZYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2S2.C2H6/c1-7-8-20-18-29(15-16-30(20)19-9-11-21(12-10-19)33-28(5)6)34-22-13-14-23(26-17-22)27-24(31)32-25(2,3)4;1-2/h9-14,17,20H,15-16,18H2,1-6H3,(H,26,27,31);1-2H3.
What are the key properties of tert-butyl N-[5-[4-[4-(dimethylaminosulfanyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfanyl-2-pyridinyl]carbamate;ethane?
tert-butyl N-[5-[4-[4-(dimethylaminosulfanyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfanyl-2-pyridinyl]carbamate;ethane has a molecular weight of 529.78 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[4-[4-(dimethylaminosulfanyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfanyl-2-pyridinyl]carbamate;ethane is sourced from PubChem (CID 144584356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).