(5-ethynylthiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-oxo-1,3-diazinan-1-yl)anilino]-1-oxopropan-2-yl]carbamate

C22H24N4O4S — CID 91271888

IUPAC(5-ethynylthiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-oxo-1,3-diazinan-1-yl)anilino]-1-oxopropan-2-yl]carbamate
SMILESC#Cc1ccc(OC(=O)NC(C)(C)C(=O)Nc2ccc(N3CCCNC3=O)c(C)c2)s1
InChIInChI=1S/C22H24N4O4S/c1-5-16-8-10-18(31-16)30-21(29)25-22(3,4)19(27)24-15-7-9-17(14(2)13-15)26-12-6-11-23-20(26)28/h1,7-10,13H,6,11-12H2,2-4H3,(H,23,28)(H,24,27)(H,25,29)
InChIKeyGFHXOVVBIFWCOG-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.46
Rot. Bonds5

About (5-ethynylthiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-oxo-1,3-diazinan-1-yl)anilino]-1-oxopropan-2-yl]carbamate

(5-ethynylthiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-oxo-1,3-diazinan-1-yl)anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 91271888) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is (5-ethynylthiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-oxo-1,3-diazinan-1-yl)anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name(5-ethynylthiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-oxo-1,3-diazinan-1-yl)anilino]-1-oxopropan-2-yl]carbamate
PubChem CID91271888
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Name(5-ethynylthiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-oxo-1,3-diazinan-1-yl)anilino]-1-oxopropan-2-yl]carbamate
SMILESC#Cc1ccc(OC(=O)NC(C)(C)C(=O)Nc2ccc(N3CCCNC3=O)c(C)c2)s1
InChIInChI=1S/C22H24N4O4S/c1-5-16-8-10-18(31-16)30-21(29)25-22(3,4)19(27)24-15-7-9-17(14(2)13-15)26-12-6-11-23-20(26)28/h1,7-10,13H,6,11-12H2,2-4H3,(H,23,28)(H,24,27)(H,25,29)
InChIKeyGFHXOVVBIFWCOG-UHFFFAOYSA-N
XLogP3.46
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-ethynylthiophen-2-yl) N-[2-methyl-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxopropan-2-yl]carbamate
CID 87407318
(5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-1-oxopropan-2-yl]carbamate
CID 69478069
(5-ethynylthiophen-2-yl) N-[3-[[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]oxolan-3-yl]carbamate
CID 87792575
(5-ethynylthiophen-2-yl) N-[3-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]carbamate
CID 91484760
(5-chlorothiophen-2-yl) N-[1-[3-chloro-4-(3-oxomorpholin-4-yl)anilino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 91569108
(5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]carbamate
CID 91447784
(5-bromothiophen-2-yl) N-[1-[3-bromo-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 90760184
2-amino-2-methyl-N-[3-methyl-4-(2-sulfanylidenepiperidin-1-yl)phenyl]propanamide
CID 87846272
(5-chlorothiophen-2-yl) N-[2-methyl-1-[4-(4-methyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamate
CID 69491165
methyl 2-[1-[4-[[2-[(5-chlorothiophen-2-yl)oxycarbonylamino]-2-methylpropanoyl]amino]-2-methylbenzoyl]piperidin-2-yl]acetate
CID 91470982
5-bromo-N-[2-methyl-1-[3-methyl-4-(6-oxo-2,5-dihydropyridin-1-yl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 69053527
phenyl N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]carbamate
CID 7686624

Frequently Asked Questions

What is the IUPAC name of (5-ethynylthiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-oxo-1,3-diazinan-1-yl)anilino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of (5-ethynylthiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-oxo-1,3-diazinan-1-yl)anilino]-1-oxopropan-2-yl]carbamate (CID 91271888) is (5-ethynylthiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-oxo-1,3-diazinan-1-yl)anilino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for (5-ethynylthiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-oxo-1,3-diazinan-1-yl)anilino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for (5-ethynylthiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-oxo-1,3-diazinan-1-yl)anilino]-1-oxopropan-2-yl]carbamate is C#Cc1ccc(OC(=O)NC(C)(C)C(=O)Nc2ccc(N3CCCNC3=O)c(C)c2)s1.
What is the InChIKey of (5-ethynylthiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-oxo-1,3-diazinan-1-yl)anilino]-1-oxopropan-2-yl]carbamate?
The InChIKey is GFHXOVVBIFWCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-5-16-8-10-18(31-16)30-21(29)25-22(3,4)19(27)24-15-7-9-17(14(2)13-15)26-12-6-11-23-20(26)28/h1,7-10,13H,6,11-12H2,2-4H3,(H,23,28)(H,24,27)(H,25,29).
What are the key properties of (5-ethynylthiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-oxo-1,3-diazinan-1-yl)anilino]-1-oxopropan-2-yl]carbamate?
(5-ethynylthiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-oxo-1,3-diazinan-1-yl)anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 440.53 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethynylthiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-oxo-1,3-diazinan-1-yl)anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 91271888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).